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q.msp
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PRECURSOR_MZ: 139.04014587
SMILES: OC(=O)c1ccc(O)cc1
COMPOUND_NAME: 4-Hydroxybenzoic acid
NUM PEAKS: 13
51.0227809993437 2398.0
55.93390774479502 590.0
56.941818183680276 878.0
56.96455705332481 2394.0
65.03889325143889 3958.0
77.03851003000834 3350.0
95.04929862823836 9766.0
96.05190187797146 748.0
105.04470232780164 4294.0
121.0286365172869 9360.0
121.03862411812122 2858.0
122.03159536572255 776.0
139.03953374128488 724.0
PRECURSOR_MZ: 192.07113647
SMILES: CSCC[C@H](NC(C)=O)C(O)=O
COMPOUND_NAME: Acetyl-L-methionine
NUM PEAKS: 8
56.049318693898705 2726.0
61.01091284526957 3176.0
84.95929677752166 618.0
98.06066571111155 1370.0
104.05275845489597 2620.0
133.03079643135706 796.0
144.06617689124553 1050.0
150.05786814515534 758.0
PRECURSOR_MZ: 175.02429199
SMILES: OC(=O)CC(=CC(O)=O)C(O)=O
COMPOUND_NAME: Aconitic acid
NUM PEAKS: 8
55.01779740911083 1210.0
56.96461189803598 698.0
68.99783861854225 3294.0
70.06558862198072 1212.0
98.98467301581518 1190.0
99.00344871936247 612.0
111.00790171013664 3604.0
139.0030478981503 1978.0
PRECURSOR_MZ: 138.05583191
SMILES: Nc1ccccc1C(O)=O
COMPOUND_NAME: Anthranilic acid
NUM PEAKS: 6
65.03856434645425 15184.0
66.04159096019954 1234.0
92.04945194344806 13954.0
93.05245277989124 1308.0
120.0442411653934 32846.0
121.0475053410053 2488.0
PRECURSOR_MZ: 232.15548706
SMILES: CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
COMPOUND_NAME: Butyryl-L-carnitine
NUM PEAKS: 7
84.04382004434383 972.0
85.02834420429177 6128.0
105.05755114726293 1844.0
130.05034372920343 614.0
149.56241897334226 726.0
157.07469134463759 1848.0
166.07283824993283 766.0
PRECURSOR_MZ: 162.11341858
SMILES: C[N+](C)(C)CC(O)CC([O-])=O
COMPOUND_NAME: Carnitine
NUM PEAKS: 24
45.05733184121698 1800.0
56.049216642399365 728.0
56.964993920313375 906.0
57.03371624092513 5042.0
58.065171843415584 27352.0
59.072774405804346 6186.0
60.08091829565362 52430.0
61.0285311475589 1056.0
61.084352287202485 1496.0
62.98190888351569 1904.0
72.04472045534891 464.0
74.02441161582875 506.0
84.95984408309 702.0
85.02865867029219 29330.0
86.03241145394065 880.0
102.09168867884739 27420.0
103.03928823218038 74040.0
103.09511767843217 1648.0
104.04250290302856 3282.0
105.04399115409565 820.0
121.04940583625255 702.0
162.11277896288863 55926.0
163.11630976898314 4148.0
164.11657279799192 476.0
PRECURSOR_MZ: 104.10836029
SMILES: C[N+](C)(C)CCO
COMPOUND_NAME: Choline
NUM PEAKS: 23
45.03364972638619 10216.0
45.057265261229354 1866.0
46.03663665892456 654.0
49.499651763770466 464.0
56.04912605417793 518.0
56.965086957912895 2106.0
58.06530466949407 27076.0
58.5051020992298 736.0
59.07255872093687 3404.0
60.04491996453655 5368.0
60.08106058781529 41588.0
61.08448393676121 1874.0
64.0156490054052 1224.0
67.51023420887304 1656.0
69.03369173152173 2708.0
76.51542388341075 3810.0
78.51115201609709 484.0
85.52075773465242 1770.0
87.04475875356687 2106.0
88.02331440530321 636.0
97.02908452849906 576.0
104.10741988763819 36578.0
105.11141062643489 2094.0
PRECURSOR_MZ: 112.05160522
SMILES: Nc1cc[nH]c(=O)n1
COMPOUND_NAME: Cytosine
NUM PEAKS: 48
45.052461635298364 478.0
52.01804418325493 8958.0
53.020997254812755 450.0
54.034192794170174 1450.0
55.029696611673145 196.0
55.04132432761743 366.0
55.054042674479874 1338.0
55.538802280509564 1014.0
56.04934285300326 3450.0
56.964883302810456 454.0
60.05527656323939 236.0
66.03430531623526 456.0
67.02920315962177 6524.0
67.04123904206848 288.0
68.01322550133342 5246.0
68.0325187348 232.0
68.04951574946179 708.0
69.00841819512804 626.0
69.04487069667917 13950.0
70.04922081247078 518.0
70.06551861029284 3226.0
71.02374646891666 1576.0
72.04428773909248 1328.0
72.05482780196084 612.0
72.08120266643972 304.0
72.93638870674894 282.0
81.04455160540928 3526.0
82.05288323821534 2144.0
83.06043656230241 9516.0
84.06346085375425 462.0
86.07123789088038 3212.0
93.04510172754219 5780.0
94.04006646824949 9268.0
95.02400193107874 55090.0
95.04371195238608 606.0
95.06060733518757 1584.0
96.02729261547297 2696.0
97.07643034943197 192.0
110.07133559918157 18382.0
111.05494947335107 468.0
111.07409641880433 1086.0
112.0506977884922 56108.0
113.03466421131758 768.0
113.05311668605542 2452.0
114.06625641314982 13026.0
114.10125158791892 332.0
115.06984954007788 228.0
136.05169056578563 322.0
PRECURSOR_MZ: 155.03533936
SMILES: C1=CC(=C(C(=C1)O)O)C(=O)O
COMPOUND_NAME: Dihydroxybenzoic acid
NUM PEAKS: 1
137.02406627776782 1040.0
PRECURSOR_MZ: 786.16082764
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: 5
136.06189093037312 2122.0
348.06967040780034 2570.0
439.10076613340294 2398.0
786.1631166698418 1982.0
787.1606335690916 714.0
PRECURSOR_MZ: 147.1137085
SMILES: NC(CCC(N)=O)C(O)=O
COMPOUND_NAME: Glutamine
NUM PEAKS: 21
55.05483503397727 624.0
56.04977814177087 12824.0
56.96488498615358 2094.0
60.98678102055019 790.0
67.05491684373055 2000.0
69.05693116729763 678.0
70.0654779300898 3406.0
74.02390441038912 1486.0
80.99301888031106 984.0
84.04476730511553 37368.0
84.0810605688584 34636.0
84.95986383095214 1248.0
85.02894663987853 646.0
85.04847004063464 1844.0
85.08425585986963 2018.0
99.00453435624975 1104.0
102.05507855590452 1322.0
122.02036503374119 728.0
124.01503779351857 1342.0
130.05084850849488 3832.0
130.0870073774693 1774.0
PRECURSOR_MZ: 246.17106628
SMILES: CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
COMPOUND_NAME: Isovaleryl-L-carnitine
NUM PEAKS: 10
57.03353132287883 910.0
57.07003957466776 3328.0
60.08089725636526 3808.0
85.02868905644705 52630.0
85.06498908905277 1342.0
86.03206398213638 1922.0
144.10312877813033 768.0
187.0962316159009 3936.0
246.1700018122887 4254.0
247.17572908168398 666.0
PRECURSOR_MZ: 132.10299683
SMILES: CC(C)CC(N)C(O)=O
COMPOUND_NAME: Leucine
NUM PEAKS: 37
45.033723727087775 1180.0
45.04523411403642 232.0
45.052657938510066 442.0
51.9940666036732 318.0
55.05435650209386 652.0
56.0494377298673 5130.0
56.96464914446969 206.0
57.0570613695078 4666.0
58.06516856135403 902.0
59.04861299808746 406.0
60.0558561202459 214.0
65.01330365671879 312.0
68.04888655201502 204.0
69.07000488926323 24488.0
70.0652189378954 6790.0
72.08125786168776 746.0
73.06541828833527 672.0
84.04489311866365 1764.0
84.95911073690537 192.0
85.02709626727614 540.0
85.04817146102698 292.0
86.05962376597977 194.0
86.07116602632942 260.0
86.09645000877177 72996.0
87.05583941954059 302.0
87.09988928134321 4580.0
88.02252361707201 286.0
88.10314066874848 306.0
90.05474801322777 4126.0
92.024052099193 476.0
97.0765133830832 190.0
116.07105365638539 360.0
119.03477970132855 888.0
132.07671155333975 248.0
132.10277619146245 230.0
136.06202485509465 1846.0
137.04626315387785 420.0
PRECURSOR_MZ: 209.09295654
SMILES: N[C@@H](CC(=O)c1ccccc1N)C(O)=O
COMPOUND_NAME: L-Kynurenine
NUM PEAKS: 28
53.002452641539804 900.0
65.03882063682906 2028.0
74.02394768029589 8630.0
77.03889868650667 982.0
84.95917720473359 580.0
91.05423606764369 11500.0
92.0495067400351 7086.0
94.06536090266486 19808.0
95.04948391581159 828.0
95.06870436237581 1644.0
99.00816398844198 2226.0
104.05023708490442 2600.0
105.0444635946491 1458.0
117.0578671828107 2062.0
118.06517967335124 12298.0
119.0689855140126 642.0
120.04478820187012 13456.0
121.04831346054107 922.0
128.0490553321808 1742.0
132.04461447870617 2704.0
136.07578464707993 10042.0
137.08093045254972 772.0
146.06050754460333 16076.0
147.06401604594777 1430.0
150.05494103900807 1946.0
174.05516055597738 5338.0
175.06005470045693 846.0
192.06546244711797 1084.0
PRECURSOR_MZ: 205.09788513
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
COMPOUND_NAME: L-Tryptophan
NUM PEAKS: 23
74.02369757161311 1270.0
90.04520199460073 674.0
91.05400060120813 7526.0
92.05751246213582 744.0
103.05362028355164 688.0
115.05405934509439 9128.0
116.06024927416772 1536.0
117.05739929298682 7344.0
117.06950801173991 1502.0
118.06499267913284 14834.0
119.06883888459029 1476.0
130.06520086957812 4706.0
132.08091420119223 4226.0
142.06562449478616 3844.0
143.07305205399584 6190.0
144.08053213245103 6542.0
145.08402908978982 1000.0
146.06002579674157 21608.0
147.06293048137496 2452.0
159.09165355774954 3662.0
170.05990199911875 1676.0
188.0712358423652 8694.0
189.07314037375386 1736.0
PRECURSOR_MZ: 123.06699371
SMILES: NC(=O)c1cccnc1
COMPOUND_NAME: Nicotinamide
NUM PEAKS: 37
50.014917771956405 2274.0
51.022778521195384 5956.0
52.01819250516308 5372.0
52.03055984404615 2828.0
53.03847311951163 14228.0
54.03340555109812 860.0
54.04155754605873 672.0
56.9646880957315 2636.0
57.05228758689005 752.0
58.504338446714726 980.0
66.03428246434144 656.0
67.5096687001276 1606.0
68.05086467479308 578.0
70.0127186428528 748.0
70.06533003989364 2034.0
76.51508442485881 1534.0
78.03382499073275 23716.0
79.01781344922769 760.0
79.04110062679595 4622.0
80.04944959117297 49072.0
81.04488363282033 2886.0
81.05272696399084 3184.0
84.95954997299917 1972.0
85.52072944332551 1568.0
88.02351853179394 2016.0
93.04452228726932 2686.0
94.04833706718512 698.0
95.06065210969473 1502.0
96.04428454324739 13454.0
97.02891854132926 1034.0
97.04887207243435 742.0
106.02881762752278 2564.0
123.05549862851943 30068.0
124.03936045639924 52090.0
124.05776860477047 2278.0
124.08729328807212 634.0
125.04289487577906 3270.0
PRECURSOR_MZ: 133.09866333
SMILES: NCCCC(N)C(O)=O
COMPOUND_NAME: Ornithine
NUM PEAKS: 9
56.96497048276224 762.0
60.9857719568374 1488.0
68.04961454443995 646.0
70.06510776764908 45064.0
71.06844766026063 2372.0
78.99805269773485 718.0
80.99254531503409 1514.0
99.00339866871374 1226.0
116.071340437085 1950.0
PRECURSOR_MZ: 220.1194458
SMILES: CC(C)(CO)C(O)C(=O)NCCC(O)=O
COMPOUND_NAME: Pantothenic acid
NUM PEAKS: 19
56.012851075562494 612.0
57.0698163041095 794.0
59.049374055843394 902.0
67.05461446645215 1030.0
70.02945580443475 1702.0
72.04463521410008 1692.0
85.02854137015045 820.0
85.06502588844705 938.0
90.05493794556568 5906.0
95.04955674519648 654.0
98.02409057333995 1300.0
103.07523780186702 732.0
116.03466702087742 688.0
124.07625125005313 1358.0
130.06549506586197 1786.0
132.04441210272725 778.0
158.0593040037305 748.0
175.08680697864597 948.0
202.1073387424135 782.0
PRECURSOR_MZ: 116.07172394
SMILES: OC(=O)C1CCCN1
COMPOUND_NAME: Proline
NUM PEAKS: 2
70.06463316118857 1166.0
72.08025083044578 666.0
PRECURSOR_MZ: 218.13903809
SMILES: CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
COMPOUND_NAME: Propionyl-L-carnitine
NUM PEAKS: 39
45.033349220489924 484.0
55.017760537532794 744.0
56.012823306024266 1060.0
57.0333306457078 4888.0
57.06976891070258 1378.0
58.064685476100664 1230.0
59.0491718193545 1830.0
60.08061876405883 8334.0
67.05423756057522 1856.0
69.07043088091227 1036.0
70.02878793517543 3834.0
72.04474251882247 4872.0
73.02854966524012 496.0
83.04939639433647 536.0
84.08078229530199 2330.0
85.0283643346864 114010.0
85.06501773204297 1764.0
86.03174508893441 4338.0
87.08110064129343 626.0
90.05475317584923 21508.0
95.04903012677504 1626.0
96.08034975215334 512.0
98.02318669976214 4636.0
100.03996012612663 836.0
103.07553504873648 3002.0
113.06053770700963 938.0
116.03402896405153 3100.0
124.0757046371902 3450.0
130.06559980483985 896.0
142.0871246667194 1766.0
144.1023326157401 2210.0
158.06089391541303 552.0
159.06514073354032 5622.0
160.0981164023017 518.0
184.09672364756827 2184.0
202.10597859124255 2090.0
218.13870842427454 4936.0
219.1405460914956 600.0
220.11803887992878 660.0
PRECURSOR_MZ: 127.05181885
SMILES: Cc1c[nH]c(=O)[nH]c1=O
COMPOUND_NAME: Thymine
NUM PEAKS: 9
54.03411301912232 1156.0
56.04933003261835 2032.0
56.96491231664142 1438.0
82.02851695502311 984.0
84.04488816608425 1924.0
84.95955361723551 2574.0
109.03989268640466 1956.0
110.02405297467593 5360.0
127.05064533271646 3832.0