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MassBank Record: KO001141

2-(4-Hydroxyphenyl)propionic 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: KO001141
RECORD_TITLE: 2-(4-Hydroxyphenyl)propionic 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 H099

CH$NAME: 2-(4-Hydroxyphenyl)propionate
CH$NAME: 4-Hydroxyhydratropate
CH$NAME: 2-(4-Hydroxyphenyl)propionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10O3
CH$EXACT_MASS: 166.06299
CH$SMILES: OC(=O)C(C)c(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
CH$LINK: KEGG C03080
CH$LINK: PUBCHEM SID:5978
CH$LINK: INCHIKEY ZHMMPVANGNPCBW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90917911

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$FOCUSED_ION: PRECURSOR_M/Z 165
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01b9-2900000000-0e20fe3cb14a45fb328f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.100 163366.5 62
  71.200 158416.0 60
  74.900 59406.0 22
  79.100 34653.5 13
  93.100 1326734.0 500
  100.900 24752.5 9
  106.000 277228.0 104
  118.800 1797031.5 677
  120.900 2653468.0 999
  129.200 84158.5 32
  148.800 321782.5 121
  150.500 173267.5 65
  165.300 1608912.5 606
//

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