ACCESSION: MSBNK-MSSJ-MSJ00340
RECORD_TITLE: p-Cresol sulfate; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 V
DATE: 2021.02.01
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: p-Cresol sulfate
CH$COMPOUND_CLASS: Non-natural product; Aryl sulfate
CH$FORMULA: C₇H₈O₄S
CH$EXACT_MASS: 188.01433
CH$SMILES: CC1=CC=C(C=C1)OS(=O)(=O)O
CH$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: CHEBI 82914
CH$LINK: CHEMSPIDER 3806481
CH$LINK: INCHIKEY WGNAKZGUSRVWRH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4615423

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 187.00705
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-5900000000-96061d9a9b02649ec788
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.0384 196.418 506
  79.0547 38.392 99
  79.9557 312.491 805
  80.9645 46.17 119
  92.0259 66.88 172
  105.0329 280.956 724
  106.0407 272.128 701
  107.0494 387.922 999
  107.54 90.282 232
  123.0448 25.163 65
//