ACCESSION: MSBNK-Keio_Univ-KO008821
RECORD_TITLE: L-Anserine; LC-ESI-IT; MS3; m/z: 241/170; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A140
COMMENT: [MS2] KO008819

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$LINK: PUBCHEM 4481
CH$LINK: INCHIKEY MYYIAHXIVFADCU-QMMMGPOBSA-N
CH$LINK: COMPTOX DTXSID30973950

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.85/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 241/170
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-1900000000-a9ee2ab9908f584909b4
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.2 2.85 1
  59.2 123.37 33
  61.4 1.69 1
  68.2 46.00 12
  69.2 1.46 1
  70.2 4.61 1
  71.2 2.38 1
  80.3 8.00 2
  82.2 12.62 3
  83.2 8.92 2
  85.2 16.08 4
  95.1 30.69 8
  96.1 360.21 98
  97.1 366.20 99
  98.1 5.61 2
  109.1 3687.57 999
  110.1 116.45 32
  111.1 12.46 3
  112.0 95.76 26
  124.1 55.84 15
  125.0 181.37 49
  126.1 1742.80 472
  127.1 74.61 20
  141.1 5.08 1
  152.0 2.08 1
  153.0 192.84 52
  170.1 211.83 57
  171.0 869.85 236
  282.4 2.69 1
//