ACCESSION: MSBNK-Keio_Univ-KO000232
RECORD_TITLE: L-Anserine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0a4i-9100000000-ba9e7059390379c35b34
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  41.200 118812.0 16
  42.200 1376239.0 183
  53.900 34653.5 5
  57.400 59406.0 8
  58.200 7514859.0 999
  62.100 19802.0 3
  67.000 34653.5 5
  70.000 227723.0 30
  72.100 732674.0 97
  74.800 118812.0 16
  76.400 44554.5 6
  78.900 29703.0 4
  80.100 44554.5 6
  81.100 371287.5 49
  86.800 39604.0 5
  90.100 19802.0 3
  93.000 24752.5 3
  95.000 39604.0 5
  104.900 64356.5 9
  107.400 480198.5 64
  117.300 39604.0 5
  131.900 103960.5 14
  133.000 59406.0 8
  148.900 19802.0 3
  149.200 14851.5 2
  151.200 450495.5 60
  168.100 207921.0 28
  190.200 29703.0 4
//