ACCESSION: MSBNK-Keio_Univ-KO008819
RECORD_TITLE: L-Anserine; LC-ESI-IT; MS2; m/z: 241; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75

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

PK$SPLASH: splash10-00di-0920000000-8f31c1b3769f5f936695
PK$ANNOTATION: m/z struct. num formula mass
  97.1 1 1 C5H9N2 97.07657
  109.1 1 1 C6H9N2 109.07657
  124.1 1 1 C6H10N3 124.08747
  135.0 1 1 C7H7N2O 135.05584
  153.0 1 1 C7H9N2O2 153.0664
  170.1 1 1 C7H12N3O2 170.09295
  180.1 1 1 C9H14N3O 180.11369
  197.1 1 1 C9H17N4O 197.14024
  212.1 1 1 C9H14N3O3 212.10352
  224.1 1 1 C10H14N3O3 224.10352
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  67.2 90.08 1
  68.2 1340.70 3
  70.2 40.76 1
  71.2 52.36 1
  72.2 3102.63 7
  73.2 100.20 1
  74.1 21.10 1
  77.2 115.58 1
  80.2 183.82 1
  81.1 478.68 1
  82.1 96.39 1
  83.1 3231.18 7
  84.0 349.31 1
  85.2 203.87 1
  88.2 171.99 1
  89.1 4965.54 11
  90.1 80.46 1
  92.9 362.65 1
  94.1 358.89 1
  95.1 11596.38 25
  96.1 3732.79 8
  97.1 17740.39 39
  98.1 1449.40 3
  99.1 871.46 2
  101.1 507.05 1
  102.0 151.16 1
  103.1 193.46 1
  104.1 2495.63 5
  105.1 74.84 1
  106.1 31.79 1
  107.1 334.36 1
  108.0 158.23 1
  109.1 226313.26 493
  110.1 22900.60 50
  111.1 933.67 2
  112.0 6528.24 14
  113.1 199.07 1
  115.1 293.61 1
  116.1 152.91 1
  116.9 43.22 1
  118.3 19.57 1
  119.1 33.29 1
  120.2 35.19 1
  121.0 990.11 2
  122.1 1564.25 3
  123.1 1410.85 3
  124.1 81562.61 178
  125.1 5812.77 13
  126.1 72379.13 158
  127.1 4336.41 9
  127.8 38.79 1
  133.0 939.41 2
  134.1 923.26 2
  135.0 14241.90 31
  136.1 10245.20 22
  137.0 811.06 2
  138.1 2737.94 6
  139.1 589.31 1
  141.0 688.42 2
  143.0 32.05 1
  145.0 73.08 1
  148.1 2674.72 6
  149.1 132.10 1
  150.1 44001.71 96
  151.1 4792.29 10
  152.0 7939.13 17
  153.0 41766.92 91
  154.1 6893.57 15
  155.0 643.67 1
  156.0 7523.86 16
  157.0 666.19 1
  159.0 308.03 1
  160.1 88.27 1
  162.0 2707.32 6
  163.2 1220.78 3
  164.1 697.29 2
  165.0 120.13 1
  166.1 6613.22 14
  167.0 504.20 1
  168.1 48750.97 106
  169.1 2531.02 6
  170.1 458339.99 999
  171.0 21035.17 46
  175.0 86.03 1
  177.1 215.73 1
  178.1 166.99 1
  179.1 31386.60 68
  180.1 62972.65 137
  181.1 4482.69 10
  182.0 78.36 1
  182.8 418.20 1
  184.1 159.49 1
  185.0 312.01 1
  187.1 28.31 1
  188.0 101.53 1
  192.0 1060.24 2
  192.9 149.82 1
  194.1 44243.63 96
  195.1 3793.85 8
  196.1 39.65 1
  197.1 79579.62 173
  198.1 9266.40 20
  199.1 640.69 1
  200.9 401.12 1
  204.3 116.15 1
  205.0 366.08 1
  206.1 3381.54 7
  207.0 89.17 1
  209.2 215.47 1
  210.1 5952.02 13
  211.1 642.61 1
  212.1 33580.21 73
  213.1 2664.96 6
  223.1 27678.96 60
  224.1 312736.86 682
  225.1 21218.11 46
  240.2 160.58 1
  241.1 4136.31 9
//