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MassBank Record: MT000018

Phenylalanine; LC-ESI-IT; MS2; m/z: 166.1; [M+H]+

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

ACCESSION: MT000018
RECORD_TITLE: Phenylalanine; LC-ESI-IT; MS2; m/z: 166.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Phenylalanine
CH$COMPOUND_CLASS: Natural Product; Amino acids
CH$FORMULA: C9H11NO2
CH$EXACT_MASS: 165.07898
CH$SMILES: OC(=O)C(N)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
CH$LINK: CAS 63-91-2
CH$LINK: HMDB HMDB00159
CH$LINK: KEGG C00079
CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N
CH$LINK: COMPTOX DTXSID4040763

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 166.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-00di-0900000000-1d714b1667871b7d7e82
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  120.1 100.0 999
  121.1 1.2 12
  131.1 0.3 3
  133.0 0.2 2
  148.1 0.5 5
  149.0 4.1 41
  150.1 0.1 1
//

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