ACCESSION: MSBNK-Keio_Univ-KO000229
RECORD_TITLE: L-Anserine; 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 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 20 V

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

PK$SPLASH: splash10-014r-0950000000-27db9dc4c4fbe3889f7d
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.200 1267328.0 17
  62.000 44554.5 1
  70.000 128713.0 2
  87.100 4663371.0 62
  95.400 292079.5 4
  96.700 24752.5 1
  98.700 84158.5 1
  107.000 183168.5 2
  112.800 74257.5 1
  137.200 69307.0 1
  144.300 99010.0 1
  149.400 39604.0 1
  151.000 2262378.5 30
  157.400 74257.5 1
  166.100 18688137.5 249
  168.000 74851560.0 999
  178.100 767327.5 10
  179.300 19802.0 1
  181.800 9901.0 1
  192.400 24752.5 1
  195.200 4237628.0 57
  197.200 54455.5 1
  205.200 138614.0 2
  206.100 866337.5 12
  221.600 84158.5 1
  222.300 247525.0 3
  223.300 633664.0 8
  239.300 56361442.5 752
//