ACCESSION: MSBNK-Waters-WA000224
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Thifensulfuron-methyl
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₃N₅O₆S₂
CH$EXACT_MASS: 387.03072
CH$SMILES: COc(n2)nc(nc(C)2)NC(=O)NS(=O)(=O)c(c1)c(sc1)C(=O)OC
CH$IUPAC: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
CH$LINK: CAS 79277-27-3
CH$LINK: INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1024124

AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 388
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a6r-9500000000-5c7078feab523931bd13
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  53 8 8
  55 12 12
  56 572 572
  58 693 693
  59 12 12
  64 8 8
  67 20 20
  69 321 321
  70 63 63
  73 8 8
  79 235 235
  81 12 12
  83 509 509
  85 82 82
  87 24 24
  95 12 12
  96 8 8
  98 259 259
  100 24 24
  103 12 12
  108 8 8
  109 16 16
  111 43 43
  115 12 12
  123 35 35
  126 999 999
  127 8 8
  141 184 184
  144 8 8
  152 16 16
  167 223 223
  175 43 43
  191 16 16
  205 90 90
  207 12 12
  216 8 8
//