MassBank Record: KO000269

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3-Amino-3-(4-hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000269
RECORD_TITLE: 3-Amino-3-(4-hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:20 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$LINK: INCHIKEY JYPHNHPXFNEZBR-UHFFFAOYSA-N
CH$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 20 V

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

PK$SPLASH: splash10-0002-0900000000-fc168e43eaa23c2aa333
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  60.7 19802.0 2.0
  76.9 138614.0 12.0
  92.0 455446.0 41.0
  95.3 584159.0 52.0
  96.8 99010.0 9.0
  97.6 59406.0 5.0
  104.0 544555.0 49.0
  109.1 9901.0 1.0
  118.5 59406.0 5.0
  119.2 3386140.0 303.0
  120.2 311882.0 28.0
  132.9 44554.5 4.0
  133.9 405941.0 36.0
  134.5 34653.5 3.0
  136.0 504951.0 45.0
  148.2 1.11485E7 999.0
  149.7 39604.0 4.0
  152.0 24752.5 2.0
  180.3 3772280.0 338.0
//