MassBank Record: MSBNK-JEOL_Ltd-JEL00030
ACCESSION: MSBNK-JEOL_Ltd-JEL00030
RECORD_TITLE: Prometryn; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.
CH$NAME: Prometryn
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C10H19N5S
CH$EXACT_MASS: 241.13612
CH$SMILES: CC(C)Nc(n1)nc(SC)nc(NC(C)C)1
CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
CH$LINK: INCHIKEY
AAEVYOVXGOFMJO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4024272
CH$LINK: PUBCHEM
CID:4929
AC$INSTRUMENT: JMS-S3000
AC$INSTRUMENT_TYPE: MALDI-TOFTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 242.14339
PK$SPLASH: splash10-002f-9210000000-6cd8d9b765947fb76440
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
14.09567 54890 22
15.09469 369574 151
26.12441 99766 41
27.11973 922392 377
28.11648 500365 204
38.13317 56664 23
39.13004 447574 183
40.13641 141258 58
41.14336 1168072 477
42.14582 645995 264
43.14891 2447080 999
44.15965 248633 102
45.10104 237455 97
46.08176 99777 41
47.09740 218650 89
53.10042 118165 48
55.14230 40402 16
58.16101 299612 122
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67.14097 79478 32
68.13405 1155706 472
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73.11703 44647 18
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83.15730 172245 70
85.12000 357413 146
93.11471 102148 42
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153.16544 52408 21
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199.08855 254021 104
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226.06787 942267 385
227.06776 151469 62
//
system version 2.2.6-SNAPSHOT