ACCESSION: MSBNK-JEOL_Ltd-JEL00027
RECORD_TITLE: Ametryn; 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$NAME: Ametryn
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₉H₁₇N₅S
CH$EXACT_MASS: 227.12047
CH$SMILES: CCNc(n1)nc(SC)nc(NC(C)C)1
CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1023869
CH$LINK: PUBCHEM CID:13263

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 228.12774

PK$SPLASH: splash10-002f-9300000000-096cbb369aec844fad67
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  13.07752 26662 14
  14.0979 89043 47
  15.0977 416161 222
  18.11615 28843 15
  26.13195 176411 94
  27.11691 1020289 544
  28.11606 764437 408
  29.13406 647114 345
  30.14202 98883 53
  32.0881 35148 19
  38.12517 42441 23
  39.11617 298852 159
  40.1172 138502 74
  41.14163 715733 382
  42.13841 563015 300
  43.13721 1872888 999
  44.13835 295024 157
  45.08275 341064 182
  46.0984 131275 70
  47.08716 279670 149
  48.0853 26557 14
  52.11922 23735 13
  53.10876 174705 93
  54.10907 52965 28
  55.13331 189457 101
  56.13629 49828 27
  57.14553 28643 15
  58.16399 196906 105
  59.1065 100773 54
  60.13568 38816 21
  67.10752 87169 46
  68.12522 1328163 708
  69.14334 366043 195
  70.15967 94470 50
  71.16076 322041 172
  72.11349 42963 23
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  74.11089 389408 208
  83.15698 79740 43
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  186.05638 851615 454
  196.0719 61245 33
  198.07325 125164 67
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  212.04526 1107341 591
  213.04465 247548 132
//