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MassBank Record: KO000136

N-Acetylphenylalanine; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000136
RECORD_TITLE: N-Acetylphenylalanine; 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 A067

CH$NAME: N-Acetylphenylalanine
CH$NAME: N-Acetyl-L-phenylalanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H13NO3
CH$EXACT_MASS: 207.08954
CH$SMILES: CC(=O)N[C@H](C(O)=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
CH$LINK: CAS 2018-61-3
CH$LINK: CHEBI 16259
CH$LINK: KEGG C03519
CH$LINK: NIKKAJI J27.562J
CH$LINK: PUBCHEM SID:6328
CH$LINK: INCHIKEY CBQJSKKFNMDLON-JTQLQIEISA-N
CH$LINK: COMPTOX DTXSID20883539

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$FOCUSED_ION: PRECURSOR_M/Z 206
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0pbc-9400000000-5ac323188cccce720870
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  41.100 207921.0 10
  42.000 3386142.0 163
  43.200 84158.5 4
  44.800 54455.5 3
  57.300 138614.0 7
  58.200 20698040.5 999
  70.200 841585.0 41
  72.000 3391092.5 164
  73.200 19802.0 1
  77.300 618812.5 30
  83.900 123762.5 6
  91.300 8069315.0 389
  101.400 29703.0 1
  103.000 11668328.5 563
  114.100 19802.0 1
  115.800 84158.5 4
  117.000 24752.5 1
  117.900 366337.0 18
  118.500 128713.0 6
  119.100 29703.0 1
  128.000 24752.5 1
  132.900 84158.5 4
  134.000 54455.5 3
  144.200 29703.0 1
  147.200 4990104.0 241
  160.200 29703.0 1
  164.300 757426.5 37
  190.300 158416.0 8
  206.200 153465.5 7
//

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