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MassBank Record: KO000969

4-Hydroxyphenylacetic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000969
RECORD_TITLE: 4-Hydroxyphenylacetic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H006

CH$NAME: p-Hydroxyphenylacetate
CH$NAME: 4-Hydroxyphenylacetic acid
CH$NAME: 4-Hydroxyphenylacetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
CH$LINK: CAS 156-38-7
CH$LINK: CHEBI 18101
CH$LINK: KEGG C00642
CH$LINK: NIKKAJI J5.873D
CH$LINK: PUBCHEM SID:3915
CH$LINK: INCHIKEY XQXPVVBIMDBYFF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5059745

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 151
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-4900000000-88da569804a98e1a99ea
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.200 1757427.5 504
  76.900 24752.5 7
  79.100 257426.0 74
  92.200 94059.5 27
  93.000 29703.0 9
  105.100 178218.0 51
  106.200 74257.5 21
  107.000 3480201.5 999
  107.800 9901.0 3
  136.000 470297.5 135
  151.100 509901.5 146
//

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