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MassBank Record: KO001142

2-(4-Hydroxyphenyl)propionic 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: KO001142
RECORD_TITLE: 2-(4-Hydroxyphenyl)propionic 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 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 30 V

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

PK$SPLASH: splash10-014i-4900000000-9945b825ae4cd1e9e158
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.000 108911.0 26
  70.900 94059.5 23
  75.300 79208.0 19
  78.700 44554.5 11
  91.000 49505.0 12
  91.900 24752.5 6
  93.000 2004952.5 485
  104.800 24752.5 6
  106.000 366337.0 89
  119.000 4133667.5 999
  121.100 361386.5 87
  132.500 9901.0 2
  149.100 128713.0 31
  149.300 59406.0 14
  150.100 123762.5 30
  165.100 49505.0 12
//

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