ACCESSION: MSBNK-Waters-WA000035
RECORD_TITLE: Oxycarboxin; LC-ESI-QQ; MS2; CE:30 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 30 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$SPLASH: splash10-004j-0900000000-144e13f8844677546231
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  104 12 12
  105 39 39
  116 8 8
  120 16 16
  132 8 8
  133 35 35
  146 24 24
  147 584 584
  148 8 8
  174 67 67
  175 999 999
  176 16 16
//