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MassBank Record: KO000230

L-Anserine; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000230
RECORD_TITLE: L-Anserine; 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 A140

CH$NAME: Anserine
CH$NAME: beta-Alanyl-N(pi)-methyl-L-histidine
CH$NAME: L-Anserine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16N4O3
CH$EXACT_MASS: 240.12224
CH$SMILES: NCCC(=O)N[C@H](C(O)=O)Cc(c1)n(C)cn1
CH$IUPAC: InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
CH$LINK: CAS 584-85-0
CH$LINK: CHEBI 18323
CH$LINK: KEGG C01262
CH$LINK: NIKKAJI J28.566H
CH$LINK: PUBCHEM SID:4481
CH$LINK: INCHIKEY MYYIAHXIVFADCU-QMMMGPOBSA-N
CH$LINK: COMPTOX DTXSID30973950

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$FOCUSED_ION: PRECURSOR_M/Z 239
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-3900000000-e84dedef4aec4619ea23
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39.800 9901.0 1
  42.100 108911.0 3
  58.100 12188131.0 342
  59.100 44554.5 1
  70.000 792080.0 22
  70.900 29703.0 1
  72.000 579208.5 16
  81.200 123762.5 3
  81.500 24752.5 1
  83.800 44554.5 1
  87.400 3202973.5 90
  90.700 59406.0 2
  94.900 1222773.5 34
  97.300 108911.0 3
  101.100 64356.5 2
  107.000 1277229.0 36
  110.000 29703.0 1
  113.000 24752.5 1
  121.200 44554.5 1
  121.800 34653.5 1
  122.400 39604.0 1
  123.600 34653.5 1
  131.900 252475.5 7
  132.600 103960.5 3
  136.900 326733.0 9
  144.500 64356.5 2
  147.300 24752.5 1
  149.400 113861.5 3
  150.000 217822.0 6
  151.100 6485155.0 182
  157.000 14851.5 1
  166.300 5806936.5 163
  168.000 35608946.5 999
  175.500 247525.0 7
  178.300 648515.5 18
  195.000 366337.0 10
  197.200 163366.5 5
  206.500 752476.0 21
  221.000 24752.5 1
  223.000 371287.5 10
  239.200 737624.5 21
//

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