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
  59.07636 53241 22
  67.14097 79478 32
  68.13405 1155706 472
  69.15161 395606 162
  70.14330 72851 30
  73.11703 44647 18
  74.11325 387456 158
  83.15730 172245 70
  85.12000 357413 146
  93.11471 102148 42
  94.14837 94672 39
  95.14169 70377 29
  99.10143 128926 53
  110.15098 200050 82
  111.16054 99819 41
  113.67020 72103 29
  116.10152 145409 59
  125.15496 40557 17
  127.09688 106909 44
  136.13066 61174 25
  137.16751 41964 17
  141.09770 60328 25
  142.10778 94324 39
  152.15300 427033 174
  153.16544 52408 21
  156.11845 46100 19
  157.10466 98987 40
  158.10801 302406 123
  169.09133 108375 44
  182.08663 49900 20
  184.11236 751883 307
  185.08273 79274 32
  195.16410 328700 134
  198.07992 130578 53
  199.08855 254021 104
  200.07883 955416 390
  210.05982 70846 29
  212.08145 91235 37
  226.06787 942267 385
  227.06776 151469 62
//