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MassBank Record: KO001678

3-(2-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: KO001678
RECORD_TITLE: 3-(2-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 P072

CH$NAME: 3-(2-Hydroxyphenyl)propionate
CH$NAME: 3-(2-Hydroxyphenyl)propionic acid
CH$NAME: Melilotate
CH$NAME: 2-Hydroxyphenylpropanoate
CH$NAME: 3-(2-Hydroxyphenyl)propanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10O3
CH$EXACT_MASS: 166.06299
CH$SMILES: OC(=O)CCc(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
CH$LINK: CAS 495-78-3
CH$LINK: CHEBI 16104
CH$LINK: KEGG C01198
CH$LINK: NIKKAJI J6.083F
CH$LINK: PUBCHEM SID:4423
CH$LINK: INCHIKEY CJBDUOMQLFKVQC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2075421

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$SPLASH: splash10-05fr-0900000000-168a901fccbb4f1968d0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41.000 811882.0 4
  45.100 3292082.5 17
  47.100 1212872.5 6
  55.000 148515.0 1
  59.200 6133669.5 31
  59.700 74257.5 1
  61.200 747525.5 4
  67.100 34653.5 1
  73.100 69307.0 1
  75.200 594060.0 3
  80.100 341584.5 2
  80.900 64356.5 1
  83.500 19802.0 1
  87.300 74257.5 1
  89.700 39604.0 1
  91.300 49505.0 1
  93.100 891090.0 5
  95.800 89109.0 1
  96.800 198020.0 1
  99.100 455446.0 2
  102.800 212871.5 1
  105.000 108911.0 1
  105.600 4584163.0 23
  106.100 156425899.0 798
  111.200 3103963.5 16
  115.400 84158.5 1
  117.300 158416.0 1
  118.500 202970.5 1
  119.000 13455459.0 69
  121.100 195782374.0 999
  121.900 148515.0 1
  139.200 44554.5 1
  145.400 262376.5 1
  147.100 4420796.5 23
  150.000 29703.0 1
  165.100 391089.5 2
//

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