MassBank Record: KO001678

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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$LINK: COMPTOX DTXSID2075421
CH$LINK: INCHIKEY CJBDUOMQLFKVQC-UHFFFAOYSA-N
CH$LINK: KEGG C01198
CH$LINK: NIKKAJI J6.083F
CH$LINK: PUBCHEM SID:4423

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.
  41.0 811882.0 4.0
  45.1 3292080.0 17.0
  47.1 1212870.0 6.0
  55.0 148515.0 1.0
  59.2 6133670.0 31.0
  59.7 74257.5 1.0
  61.2 747526.0 4.0
  67.1 34653.5 1.0
  73.1 69307.0 1.0
  75.2 594060.0 3.0
  80.1 341584.0 2.0
  80.9 64356.5 1.0
  83.5 19802.0 1.0
  87.3 74257.5 1.0
  89.7 39604.0 1.0
  91.3 49505.0 1.0
  93.1 891090.0 5.0
  95.8 89109.0 1.0
  96.8 198020.0 1.0
  99.1 455446.0 2.0
  102.8 212872.0 1.0
  105.0 108911.0 1.0
  105.6 4584160.0 23.0
  106.1 1.56426E8 798.0
  111.2 3103960.0 16.0
  115.4 84158.5 1.0
  117.3 158416.0 1.0
  118.5 202970.0 1.0
  119.0 1.34555E7 69.0
  121.1 1.95782E8 999.0
  121.9 148515.0 1.0
  139.2 44554.5 1.0
  145.4 262376.0 1.0
  147.1 4420800.0 23.0
  150.0 29703.0 1.0
  165.1 391090.0 2.0
//