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MassBank Record: KO000270

3-Amino-3-(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: KO000270
RECORD_TITLE: 3-Amino-3-(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 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 30 V

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

PK$SPLASH: splash10-00ke-3900000000-3e0b15824a78ee98e01a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  63.200 54455.5 15
  65.100 138614.0 39
  65.400 19802.0 6
  77.000 1019803.0 287
  79.100 64356.5 18
  92.000 1975249.5 557
  93.100 143564.5 40
  95.300 252475.5 71
  97.000 74257.5 21
  101.600 9901.0 3
  103.900 450495.5 127
  105.100 49505.0 14
  107.800 39604.0 11
  110.000 49505.0 14
  118.400 29703.0 8
  118.900 3138617.0 885
  120.200 455446.0 128
  121.000 94059.5 27
  133.100 371287.5 105
  133.900 217822.0 61
  135.800 54455.5 15
  148.100 3544558.0 999
  180.100 49505.0 14
//

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