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MassBank Record: KO000970

4-Hydroxyphenylacetic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000970
RECORD_TITLE: 4-Hydroxyphenylacetic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-9300000000-eef23e2f30d876f4a1f9
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.100 1138615.0 999
  77.000 84158.5 74
  79.100 435644.0 382
  92.000 153465.5 135
  92.900 84158.5 74
  104.900 173267.5 152
  106.600 49505.0 43
  107.300 386139.0 339
  107.800 74257.5 65
  136.100 64356.5 56
//

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