ACCESSION: MSBNK-Waters-WA000036
RECORD_TITLE: Oxycarboxin; LC-ESI-QQ; MS2; CE:40 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$NAME: Oxycarboxin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₃NO₄S
CH$EXACT_MASS: 267.05653
CH$SMILES: c(c2)ccc(c2)NC(=O)C(=C(C)1)S(=O)(=O)CCO1
CH$IUPAC: InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
CH$LINK: CAS 5259-88-1
CH$LINK: INCHIKEY AMEKQAFGQBKLKX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8034792

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 40 V

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 268.06
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-004j-0900000000-7eeffe56a4f758161d2f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  102 12 12
  103 24 24
  104 313 313
  105 427 427
  114 67 67
  115 215 215
  116 31 31
  120 31 31
  128 8 8
  129 27 27
  130 16 16
  132 63 63
  133 121 121
  134 35 35
  135 27 27
  140 8 8
  141 8 8
  146 74 74
  147 995 995
  152 12 12
  156 12 12
  159 20 20
  173 12 12
  174 35 35
  175 999 999
  176 12 12
  179 16 16
  181 12 12
  198 20 20
  207 8 8
//