ACCESSION: MSBNK-Keio_Univ-KO008820
RECORD_TITLE: L-Anserine; LC-ESI-IT; MS3; m/z: 241/224; [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 0.75/0.75

MS$FOCUSED_ION: PRECURSOR_M/Z 241/224
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0900000000-39c6787170775cf28b30
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  67.2 153.01 2
  68.2 466.85 8
  80.1 93.35 2
  81.1 68.66 1
  82.1 112.36 2
  83.1 1130.80 18
  84.0 329.42 5
  94.2 54.18 1
  95.1 437.63 7
  96.1 1434.65 23
  97.1 2589.48 42
  98.1 22.65 1
  107.2 61.87 1
  108.0 95.09 2
  109.1 61850.02 999
  110.0 384.06 6
  111.8 15.35 1
  117.8 21.65 1
  121.0 192.92 3
  122.0 76.61 1
  123.0 19.22 1
  124.1 2338.79 38
  125.1 125.40 2
  126.1 2439.74 39
  131.1 69.13 1
  133.0 55.00 1
  134.3 43.22 1
  135.1 2167.78 35
  136.1 135.92 2
  137.0 195.27 3
  138.1 14.09 1
  140.9 5.78 1
  145.1 38.13 1
  149.0 182.27 3
  150.1 185.84 3
  151.1 292.49 5
  152.1 107.22 2
  153.0 4612.07 74
  154.0 83.27 1
  160.1 67.74 1
  162.1 755.65 12
  163.1 707.00 11
  164.0 48.65 1
  165.1 40.22 1
  166.0 9.13 1
  168.1 7.61 1
  170.1 2961.77 48
  178.1 1991.24 32
  179.0 253.97 4
  180.1 25096.92 405
  181.0 323.67 5
  187.0 20.09 1
  188.1 66.48 1
  194.1 576.99 9
  195.1 300.14 5
  196.0 53.74 1
  197.1 12.52 1
  206.0 7188.89 116
  207.0 151.66 2
  224.1 127.57 2
//