ACCESSION: MSBNK-Metabolon-MT000146
RECORD_TITLE: p-Cresol sulfate; LC-ESI-IT; MS2; m/z: 187.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: p-Cresol sulfate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₈O₄S
CH$EXACT_MASS: 188.01433
CH$SMILES: Cc(c1)ccc(c1)OS(O)(=O)=O
CH$IUPAC: InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
CH$LINK: CAS 3233-58-7
CH$LINK: HMDB HMDB11635
CH$LINK: INCHIKEY WGNAKZGUSRVWRH-UHFFFAOYSA-N

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 187.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-053r-8900000000-d93b8dfbd273b034801f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  80.1 67.5 674
  81.1 59.4 593
  82.2 0.5 5
  91.2 0.3 3
  92.2 0.1 1
  93.2 0.2 2
  107.1 100.0 999
  108.2 3.8 38
  118.2 0.1 1
  119.1 0.1 1
  123.1 0.4 4
  124.2 0.5 5
  125.3 0.4 4
  128.3 0.2 2
  136.1 0.3 3
  143.0 0.3 3
  147.0 0.3 3
  148.1 0.2 2
  154.2 0.1 1
  155.0 0.6 6
  156.1 0.1 1
  157.0 1.1 11
  158.0 0.3 3
  161.4 0.5 5
  164.2 0.7 7
  164.7 0.5 5
  165.3 0.4 4
  167.1 0.2 2
  168.1 0.3 3
  169.1 1.0 10
  170.2 0.1 1
  171.1 0.3 3
  173.2 0.8 8
  174.1 0.4 4
  177.2 0.2 2
  179.0 0.2 2
  186.5 0.1 1
  187.1 15.7 157
  188.1 2.9 29
  191.0 0.1 1
  291.9 0.4 4
//