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MassBank Record: KO000271

3-Amino-3-(4-hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000271
RECORD_TITLE: 3-Amino-3-(4-hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:40 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 A176

CH$NAME: 3-Amino-3-(4-hydroxyphenyl)propionate
CH$NAME: 3-Amino-3-(4-hydroxyphenyl)propanoate
CH$NAME: beta-Tyrosine
CH$NAME: 3-Amino-3-(4-hydroxyphenyl)propionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H11NO3
CH$EXACT_MASS: 181.07389
CH$SMILES: OC(=O)CC(N)c(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
CH$LINK: CHEBI 16939
CH$LINK: KEGG C04368
CH$LINK: PUBCHEM SID:7012
CH$LINK: INCHIKEY JYPHNHPXFNEZBR-UHFFFAOYSA-N

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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 180
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-6900000000-2b3346eb9919dd180b33
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  63.200 29703.0 20
  65.200 272277.5 183
  65.500 24752.5 17
  77.200 564357.0 378
  79.000 44554.5 30
  80.200 24752.5 17
  91.400 74257.5 50
  92.200 693070.0 465
  93.300 128713.0 86
  97.500 19802.0 13
  103.800 74257.5 50
  105.000 272277.5 183
  107.000 29703.0 20
  107.800 14851.5 10
  118.100 44554.5 30
  119.100 1490100.5 999
  133.000 212871.5 143
  134.400 54455.5 37
  135.400 34653.5 23
  148.200 341584.5 229
//

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