ACCESSION: MSBNK-MSSJ-MSJ00843
RECORD_TITLE: Phenylsulfate; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
DATE: 2021.12.07
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 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: Phenylsulfate
CH$COMPOUND_CLASS: Aryl sulfate
CH$FORMULA: C₆H₆O₄S
CH$EXACT_MASS: 173.99868
CH$SMILES: C1=CC=C(C=C1)OS(=O)(=O)O
CH$IUPAC: InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
CH$LINK: CAS 937-34-8
CH$LINK: CHEBI 27905
CH$LINK: CHEMSPIDER 67018
CH$LINK: INCHIKEY CTYRPMDGLDAWRQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:74426

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 172.99140
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9000000000-ad5c3c725ff03a52c9c8
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  79.9568 [H2O3S-2H]- 79.957364 7.05 O=S(=O)O True
  93.0331 [C6H6O-H]- 93.034586 15.97 OC=1C=CC=CC1 True
  172.9914 [C6H6O4S-H]- 172.991411 0.07 O=S(=O)(O)OC=1C=CC=CC1 True
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  79.9568 24.3 103
  93.0331 234.813 999
  172.9914 17.338 74
//