ACCESSION: MSBNK-Keio_Univ-KO002328
RECORD_TITLE: L-Anserine; LC-ESI-QQ; MS2; CE:10 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0090000000-5545eb5f0143bc37b54c
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  80.200 54455.5 1
  109.400 356436.0 1
  120.700 113861.5 1
  124.300 198020.0 1
  126.100 306931.0 1
  137.100 19802.0 1
  149.100 69307.0 1
  150.200 113861.5 1
  151.200 14851.5 1
  153.300 227723.0 1
  154.800 19802.0 1
  159.100 19802.0 1
  162.000 108911.0 1
  163.800 29703.0 1
  168.300 287129.0 1
  170.100 1584160.0 3
  177.200 158416.0 1
  178.300 247525.0 1
  179.000 143564.5 1
  180.200 297030.0 1
  180.900 84158.5 1
  188.100 19802.0 1
  192.100 84158.5 1
  194.300 193069.5 1
  195.400 44554.5 1
  197.100 1257427.0 2
  204.100 39604.0 1
  206.200 544555.0 1
  208.900 163366.5 1
  212.100 326733.0 1
  223.400 381188.5 1
  224.100 3811885.0 6
  241.300 601946146.5 999
  242.200 212871.5 1
  259.000 24752.5 1
//