MassBank Record: KO000272

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3-Amino-3-(4-hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000272
RECORD_TITLE: 3-Amino-3-(4-hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:50 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$EXACT_MASS: 181.0738900000000057843863032758235931396484375
CH$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$LINK: INCHIKEY JYPHNHPXFNEZBR-UHFFFAOYSA-N
CH$LINK: KEGG C04368
CH$LINK: PUBCHEM SID:7012

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 50 V

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

PK$SPLASH: splash10-014l-9600000000-b6414e38795b20978740
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  27.900 9901.0 17
  40.200 24752.5 43
  63.000 24752.5 43
  65.200 292079.5 504
  66.000 49505.0 85
  77.100 301980.5 521
  79.000 34653.5 60
  80.700 19802.0 34
  91.000 183168.5 316
  92.100 158416.0 273
  93.100 138614.0 239
  94.100 29703.0 51
  97.200 34653.5 60
  104.000 29703.0 51
  104.900 202970.5 350
  106.900 24752.5 43
  119.200 579208.5 999
  132.700 54455.5 94
//