ACCESSION: MSBNK-Keio_Univ-KO000231
RECORD_TITLE: L-Anserine; 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 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 40 V

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

PK$SPLASH: splash10-0a4i-9500000000-91673df79b5fb9e1373b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  42.100 737624.5 53
  45.000 24752.5 2
  58.200 13836647.5 999
  61.800 14851.5 1
  70.000 623763.0 45
  72.200 1262377.5 91
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  84.200 29703.0 2
  87.100 712872.0 51
  91.100 49505.0 4
  92.800 14851.5 1
  95.400 381188.5 28
  99.300 24752.5 2
  106.300 24752.5 2
  107.100 1707922.5 123
  110.500 44554.5 3
  116.000 24752.5 2
  116.800 29703.0 2
  119.900 14851.5 1
  122.200 99010.0 7
  132.100 470297.5 34
  133.100 163366.5 12
  137.100 128713.0 9
  144.800 19802.0 1
  149.100 89109.0 6
  150.000 153465.5 11
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  205.400 54455.5 4
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  207.000 29703.0 2
  222.700 49505.0 4
  238.900 14851.5 1
//