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r.msp
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r.msp
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PRECURSOR_MZ: 139.03994751
SMILES: OC(=O)c1ccc(O)cc1
COMPOUND_NAME: 4-Hydroxybenzoic acid
NUM PEAKS: 16
50.01472431354974 598.0
51.02299194241581 4108.0
56.941417477117916 592.0
56.964551092570964 1958.0
65.03846443578391 6032.0
67.0545796342365 978.0
77.03872195902834 4406.0
93.03306584975088 1490.0
95.04903937889789 16274.0
96.05302078126294 1020.0
105.04518823533779 5524.0
111.04458617269275 524.0
121.02825974533846 13260.0
121.0393178981783 2734.0
122.03212998444033 1266.0
139.03968996757789 564.0
PRECURSOR_MZ: 192.06947327
SMILES: CSCC[C@H](NC(C)=O)C(O)=O
COMPOUND_NAME: Acetyl-L-methionine
NUM PEAKS: 17
56.049399954650134 12748.0
61.010640743130246 15020.0
63.00630524892098 734.0
68.04911384925612 1708.0
74.02396662467048 1106.0
74.05997212149498 644.0
84.95977812005822 832.0
87.02632887400436 746.0
98.06009324302686 8620.0
102.05514312256187 2254.0
104.05286274609782 15676.0
105.05642107861742 644.0
106.04750492757117 622.0
133.0319224252417 5110.0
144.06564487704512 5860.0
145.07018019218643 714.0
150.0582372531944 3796.0
PRECURSOR_MZ: 175.0241394
SMILES: OC(=O)CC(=CC(O)=O)C(O)=O
COMPOUND_NAME: Aconitic acid
NUM PEAKS: 7
55.01811039719904 674.0
56.96494954134532 692.0
68.99749620760127 5884.0
70.06561731434016 610.0
98.98536957604287 594.0
111.00781257124342 5276.0
139.003706369402 3354.0
PRECURSOR_MZ: 138.0559082
SMILES: Nc1ccccc1C(O)=O
COMPOUND_NAME: Anthranilic acid
NUM PEAKS: 8
65.03846130054748 53588.0
66.03353000975677 1724.0
66.0423903354537 3172.0
92.04947494136316 42906.0
93.05297478888336 4356.0
110.06004271358938 712.0
120.04437752691442 98854.0
121.04777326901437 8252.0
PRECURSOR_MZ: 232.15460205
SMILES: CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
COMPOUND_NAME: Butyryl-L-carnitine
NUM PEAKS: 12
57.03369402913262 1312.0
58.06486827239603 642.0
60.08075242093303 3396.0
71.04948163004329 1148.0
84.08072724779517 800.0
85.02853960126271 47466.0
86.032708024145 1900.0
105.05704609663918 686.0
144.10199761709723 938.0
157.07344424046218 950.0
173.08099274620886 2516.0
232.15485236371424 2452.0
PRECURSOR_MZ: 162.11331177
SMILES: C[N+](C)(C)CC(O)CC([O-])=O
COMPOUND_NAME: Carnitine
NUM PEAKS: 55
45.022078471610115 320.0
45.05737148663711 1766.0
56.05001900932275 504.0
56.96466916755941 760.0
57.033593683898474 12718.0
58.03755605277304 638.0
58.06531064496763 29510.0
59.07319166899671 9160.0
60.04570770764142 212.0
60.067697986477256 248.0
60.08109677289009 128822.0
60.090802768180104 7094.0
60.142797548758054 238.0
60.325822268783334 402.0
61.028828582101596 2184.0
61.08439781181903 6798.0
62.981859228616656 508.0
69.03374291310102 286.0
70.06654588921093 402.0
72.04536059723017 368.0
74.02361615204583 850.0
81.0320721250161 248.0
84.04455694792443 352.0
84.96049058960688 908.0
85.0287349857716 118470.0
85.0401221086636 5392.0
86.03192860298853 5456.0
87.03356423959261 694.0
98.05984718849528 268.0
98.97656081214531 244.0
98.98715751399895 654.0
99.01948482689647 1000.0
100.1130399508133 216.0
102.055862577062 452.0
102.09186006346802 105900.0
102.10369681948008 4242.0
102.96899023102061 230.0
103.01845353594496 186.0
103.03944010830294 194166.0
103.09583437028392 3604.0
103.36630084499666 270.0
104.04314170787305 14098.0
104.09780045672534 352.0
105.04399166983472 1544.0
114.03789295385357 328.0
121.05033611033926 1942.0
122.08015537653534 260.0
126.01887727326014 252.0
138.53077499398754 278.0
150.08201117778106 192.0
162.07809153732742 436.0
162.09247697229827 378.0
162.1131773011367 192318.0
163.11631515340994 19078.0
164.11877958659608 1476.0
PRECURSOR_MZ: 104.10818481
SMILES: C[N+](C)(C)CCO
COMPOUND_NAME: Choline
NUM PEAKS: 19
45.03364957551323 9676.0
45.05746520097696 870.0
46.03619816865796 236.0
56.04959019863126 706.0
56.96449474325909 422.0
58.06525498594014 17272.0
59.07268079319244 2080.0
60.044332701333566 1822.0
60.08087225162239 27032.0
61.08553248330592 508.0
67.51171462600735 428.0
68.04919498051292 330.0
69.03366837562587 5298.0
70.03730456186595 334.0
86.06029284035279 644.0
86.09662321427655 214.0
87.04431406988552 3904.0
104.10713352911058 20962.0
105.11046150686566 1498.0
PRECURSOR_MZ: 112.05608368
SMILES: Nc1cc[nH]c(=O)n1
COMPOUND_NAME: Cytosine
NUM PEAKS: 30
52.01811240009988 3706.0
54.03309027107286 620.0
55.05429037186476 706.0
55.9341140550891 1986.0
56.04884903178978 880.0
56.96487797753901 1612.0
67.02911223942155 1502.0
68.01294707757049 1412.0
69.04466683086893 3696.0
70.02827583568472 1116.0
72.93702303813164 2356.0
81.04517014028521 1382.0
82.05263528166229 802.0
83.06015121699865 2336.0
86.07150679717402 610.0
87.00374703653117 1700.0
90.94779496214989 970.0
93.04438495513959 1410.0
94.03978248778726 1752.0
95.02374255353416 13774.0
95.06041347398165 756.0
96.00867391003852 1892.0
96.02760579015313 880.0
99.94874336797447 878.0
110.07084701873222 4560.0
112.0504378052953 14016.0
113.03445171381452 778.0
113.05259437165161 766.0
113.9631257189343 1314.0
114.06600914604215 2278.0
PRECURSOR_MZ: 155.03492737
SMILES: C1=CC(=C(C(=C1)O)O)C(=O)O
COMPOUND_NAME: Dihydroxybenzoic acid
NUM PEAKS: 6
53.03845706250444 1060.0
55.01796958762165 1014.0
81.03386136550235 2364.0
107.01267961315304 804.0
109.0292501678021 1536.0
137.02348283369525 8200.0
PRECURSOR_MZ: 786.15734863
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
COMPOUND_NAME: Flavin adenine dinucleotide
NUM PEAKS: 6
136.0620731854153 1674.0
348.06911245685797 2846.0
439.10233338062164 2166.0
440.1060420937084 684.0
786.164046037669 1806.0
787.1655215658997 744.0
PRECURSOR_MZ: 147.11416626
SMILES: NC(CCC(N)=O)C(O)=O
COMPOUND_NAME: Glutamine
NUM PEAKS: 29
53.00244599635984 406.0
55.0546732070817 888.0
56.04962726646718 17284.0
56.547181397014654 458.0
56.96469812838194 1160.0
57.05257997852535 614.0
60.04472491731973 7198.0
67.05469027626654 1308.0
69.05805033238603 860.0
70.02947671346043 1944.0
70.06540868933692 7698.0
74.02398598103177 1990.0
84.04469565592315 62092.0
84.08100195671803 38828.0
84.95979470389162 570.0
85.02788557096905 1086.0
85.04774705120636 2916.0
85.06473866204644 718.0
85.0842736440365 2584.0
88.03942582081382 4582.0
95.05870712204094 490.0
99.00795356528889 1270.0
101.07192987356751 1096.0
102.05562754287368 2476.0
106.05029786211124 2094.0
112.08795899071201 612.0
130.05020811909094 6390.0
130.08715062827818 2878.0
131.05252336748902 456.0
PRECURSOR_MZ: 246.17071533
SMILES: CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
COMPOUND_NAME: Isovaleryl-L-carnitine
NUM PEAKS: 41
44.99732750519258 272.0
45.057548786332134 264.0
57.03351793074974 11400.0
57.06986556379603 27590.0
58.037486527366774 210.0
58.065256681115656 3818.0
58.07280751031091 1240.0
59.07246949756679 1310.0
60.08099343124612 50526.0
61.02850013595349 474.0
61.08451822852604 1894.0
75.04311488885052 196.0
84.0808593012785 6140.0
84.81430653395189 260.0
84.86040654209934 200.0
84.93475850509076 242.0
85.00127346202157 292.0
85.01758469145511 960.0
85.02852805886734 535512.0
85.06555632835703 6976.0
85.08565311844023 404.0
85.31937712010868 806.0
85.32547850691432 856.0
86.03206442549083 29140.0
86.06874054218287 1052.0
87.03329845630894 2706.0
102.09184566177707 460.0
103.03871369729201 1554.0
103.07641342611089 2508.0
104.07945424397786 362.0
129.08071511489942 974.0
144.10230103354905 14634.0
144.13528176862718 230.0
145.10550056807818 754.0
162.11285717149852 418.0
169.0857026100977 220.0
187.09703754176945 44422.0
188.10023942566525 4780.0
246.17019370769052 41808.0
247.17291485222265 4844.0
248.17539030819816 824.0
PRECURSOR_MZ: 132.10293579
SMILES: CC(C)CC(N)C(O)=O
COMPOUND_NAME: Leucine
NUM PEAKS: 47
45.033386918351596 1232.0
45.053032984358175 786.0
53.00161781668548 394.0
55.05398324771837 644.0
56.049379886478285 4118.0
56.96506579049052 1636.0
57.021572846849864 226.0
57.033822960217776 214.0
57.05705123987957 3456.0
58.06512481843195 1814.0
59.048974664848004 328.0
69.06981398010653 24734.0
70.0653441241472 4238.0
71.01193727071387 568.0
71.06892418132614 340.0
72.08110892271911 1282.0
72.9373595297966 454.0
73.0283889141271 332.0
73.06475172043194 650.0
78.99736193931119 312.0
80.99150970756364 420.0
84.0438891851434 1446.0
84.08166509330032 288.0
84.95856538986686 288.0
85.02865151317438 794.0
85.04753180974544 204.0
85.08573315681402 244.0
86.06316948276755 208.0
86.09627691245278 139888.0
87.0056786313743 276.0
87.05505052818164 320.0
87.09986354136234 8958.0
88.01983821233397 234.0
89.00807854046047 304.0
90.05505650771698 2642.0
90.94744865075756 200.0
98.01114143231841 434.0
107.01703715142621 464.0
109.03916036414698 292.0
113.96360292383179 218.0
115.00748186839682 634.0
116.07013862333135 532.0
119.02363206662437 260.0
119.03636696733625 410.0
132.07882816548394 210.0
132.10079299702184 256.0
136.06079956519727 518.0
PRECURSOR_MZ: 209.09265137
SMILES: N[C@@H](CC(=O)c1ccccc1N)C(O)=O
COMPOUND_NAME: L-Kynurenine
NUM PEAKS: 42
46.02913369771614 1054.0
53.00210949418413 846.0
65.03883027905209 5630.0
71.01262321039326 708.0
74.02390496371889 21458.0
75.02731533497418 826.0
77.03925790738919 2060.0
84.96036889141786 690.0
88.03910795819156 722.0
91.0544097816406 22462.0
92.04984447152906 10990.0
93.05489112130485 622.0
94.06536917808239 52782.0
95.04948614359519 1568.0
95.06877302286281 3794.0
99.00775765501128 8888.0
100.012511194289 502.0
104.049764630999 3914.0
105.03381848385655 406.0
105.04511120303619 2262.0
117.0573759934233 6300.0
118.06543774224012 24848.0
119.06891433906902 2384.0
120.04450792786226 30394.0
121.04788713808746 1876.0
122.06081293292935 1006.0
128.04895026401906 3048.0
129.04534558205515 414.0
132.0445628183996 6792.0
133.04867964411824 960.0
136.07614341637296 23158.0
137.0799857159871 2894.0
146.06038039784846 33542.0
147.06429656014987 4202.0
150.05522689560962 6378.0
151.05818538982007 936.0
163.0881689647655 1116.0
164.07162559121065 950.0
174.05565928687585 11042.0
175.05944344625797 1340.0
192.06581562486645 3668.0
193.06932667123556 524.0
PRECURSOR_MZ: 205.0977478
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
COMPOUND_NAME: L-Tryptophan
NUM PEAKS: 41
65.03888989056789 540.0
74.02349341058758 2980.0
77.03849708192936 568.0
89.03897037649318 1458.0
90.04620823616284 2038.0
91.05428171025547 21788.0
92.05793632647789 1864.0
103.05402905203877 1710.0
105.04461945122054 550.0
105.0706477253157 1032.0
115.05430738003004 25466.0
116.05966406227735 2662.0
117.05753862979871 17432.0
117.06832411736967 2392.0
118.06521812643741 39756.0
119.06885658974578 3510.0
127.05427251959567 714.0
128.04953296293962 998.0
129.0564580621357 468.0
130.06536067056325 12070.0
131.07044987659327 1246.0
132.0809507969629 12338.0
133.0844044017302 834.0
140.05027436145093 902.0
141.05623280047075 804.0
142.06546127352425 8906.0
143.07307281234424 14876.0
144.04537001072813 466.0
144.08051327412406 17642.0
145.08429637581892 1844.0
146.0602494049674 60446.0
147.06314509603553 5956.0
148.06585393919633 538.0
155.06128907905338 894.0
159.09177299830046 8204.0
160.0766042771194 1130.0
160.0951222499358 900.0
170.06025547960635 5384.0
171.06301848792134 772.0
188.07087288791706 22236.0
189.0734060050541 2950.0
PRECURSOR_MZ: 123.05606842
SMILES: NC(=O)c1cccnc1
COMPOUND_NAME: Nicotinamide
NUM PEAKS: 52
44.997219900410734 448.0
50.01461392007406 3910.0
51.022726594474506 13158.0
52.01800663151659 14496.0
52.030358449184966 7400.0
53.001784046898095 278.0
53.020807641157376 270.0
53.03839167630096 43968.0
54.033197973141924 460.0
54.04205798292842 2496.0
56.96449495268661 408.0
58.064245860033154 584.0
59.07209024774611 566.0
62.99900271770323 250.0
64.99600753001616 260.0
66.033744140764 6054.0
67.03748916322542 610.0
68.04924283481833 1090.0
76.51478299692714 222.0
78.03369950007779 86656.0
79.01700191360108 302.0
79.04082926332615 12894.0
79.99192687955586 208.0
80.0493472790785 222028.0
80.05979979531341 3094.0
81.05276025156012 11368.0
82.05618783108989 206.0
84.04400891433913 208.0
88.02302724446555 256.0
93.04470855209074 19190.0
94.02798937705653 202.0
94.04732335083222 2616.0
95.05980372281549 958.0
96.04418222674192 38262.0
97.04775417299852 2266.0
105.04529580239914 1410.0
106.02884686531776 10862.0
107.03272205840324 716.0
121.03999977212143 6176.0
122.02444184696772 1082.0
122.04355089748769 1318.0
122.07244947301425 836.0
123.02918392990073 272.0
123.05537554323352 129884.0
124.02533697089957 378.0
124.03948784873543 144572.0
124.05704939757277 5162.0
125.04325690769062 7110.0
125.06091805223593 666.0
125.07131448533104 292.0
126.04462962920843 474.0
140.0340091021909 512.0
PRECURSOR_MZ: 133.09802246
SMILES: NCCCC(N)C(O)=O
COMPOUND_NAME: Ornithine
NUM PEAKS: 15
53.0390644275967 258.0
56.04960096175917 280.0
56.964711971770534 484.0
60.05548352172182 1234.0
68.04899818212805 1048.0
70.0649733848012 63464.0
71.04854541825345 226.0
71.0682734435618 3432.0
72.08044924087588 8028.0
73.0841886847604 780.0
97.07562884148798 778.0
114.1028957553511 552.0
116.0711866776158 2168.0
117.07416325763829 226.0
118.50978994029235 244.0
PRECURSOR_MZ: 220.11897278
SMILES: CC(C)(CO)C(O)C(=O)NCCC(O)=O
COMPOUND_NAME: Pantothenic acid
NUM PEAKS: 30
55.054206512943935 734.0
56.01314568176569 1272.0
57.033496525773614 3538.0
57.06996170502447 1722.0
59.048901068719545 1194.0
60.080667242161724 4122.0
67.05442927746599 2170.0
69.07036274365234 1228.0
70.02896574714062 3744.0
72.04479391091591 3738.0
84.08059568054897 1552.0
85.02861727207994 55904.0
85.06520603549995 1886.0
86.03217005400016 3042.0
90.05523456507296 13948.0
95.04964477979173 1978.0
98.0238515044341 3448.0
100.03931192928215 614.0
103.07643480362142 1496.0
116.03448689826226 2358.0
124.07618968207734 2996.0
130.0657383709132 1022.0
132.04357410451502 754.0
142.08738048959214 1176.0
144.10238239882784 1526.0
159.06555599375125 2308.0
160.06909720910787 592.0
184.09768439515005 1554.0
202.10679172649498 1284.0
218.138379508412 2310.0
PRECURSOR_MZ: 116.07167816
SMILES: OC(=O)C1CCCN1
COMPOUND_NAME: Proline
NUM PEAKS: 24
53.03898339644374 308.0
54.03348229724854 1336.0
55.04122345599987 394.0
55.053720556467844 564.0
56.0494469250877 2514.0
56.964362750416896 338.0
66.03416755389414 792.0
68.04946008868693 670.0
70.0649370069381 32930.0
71.06839624269786 1552.0
72.08056734274919 498.0
74.05978580834224 490.0
81.04470806009266 2474.0
82.05239214257084 2602.0
83.06058977188822 5272.0
84.06378133660569 744.0
93.04484378619445 3696.0
94.04753193970167 386.0
95.06059656892127 1556.0
110.0712494398631 14144.0
111.0746123752801 1912.0
114.10193367966183 326.0
116.07075078967661 658.0
136.05039966851902 336.0
PRECURSOR_MZ: 218.13902283
SMILES: CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
COMPOUND_NAME: Propionyl-L-carnitine
NUM PEAKS: 56
45.05643119046282 310.0
55.01806321133278 262.0
56.013093043878506 444.0
57.033336039691285 19050.0
57.07017821467668 412.0
58.036732639020485 460.0
58.06491440219389 2660.0
59.049178407574516 386.0
59.072558977917716 1068.0
60.08063746333775 36204.0
61.08414177846219 1084.0
67.05419512490445 898.0
69.07025886391132 490.0
70.02889709362377 1480.0
72.04417438157466 2544.0
73.02896539095077 236.0
75.0449321606034 642.0
79.00047984378939 188.0
83.04892531579009 322.0
84.08079477669598 5748.0
85.01765464462135 484.0
85.02838597008292 390524.0
85.03946847024658 23324.0
85.31917782100436 818.0
86.03173745080662 22544.0
86.09623122420389 488.0
87.03332420770832 2166.0
87.0808297548925 266.0
90.05481258163643 10280.0
95.048828708778 1142.0
96.08131215271858 296.0
98.0239958541339 2642.0
98.09563566029797 216.0
100.03974016471885 320.0
103.03970512111958 810.0
103.07508578884679 1482.0
113.05862995022899 418.0
116.03446930032761 1094.0
124.07549594143073 2298.0
129.07850542397125 1074.0
130.06542062038181 432.0
141.05658851141274 266.0
142.08717664808754 982.0
144.10223597048193 12376.0
145.10582736720036 1024.0
158.05745767568158 240.0
159.06583513680965 21938.0
160.06789852713047 2406.0
160.09852990514594 242.0
162.1120930209035 226.0
184.0968454116223 916.0
202.10657725255118 674.0
218.1384864854633 17796.0
219.14285205696376 1934.0
220.11612476791768 336.0
220.1419965831553 338.0
PRECURSOR_MZ: 127.05152893
SMILES: Cc1c[nH]c(=O)[nH]c1=O
COMPOUND_NAME: Thymine
NUM PEAKS: 10
54.03420661270229 2210.0
56.04924900478443 2438.0
56.964802268965244 1588.0
82.0291334407992 1662.0
84.04445007936654 3334.0
84.96003639270656 3150.0
109.0397477058738 2672.0
110.0239680261418 8188.0
111.02571450179902 564.0
127.05070236521011 6044.0