ACCESSION: MSBNK-Keio_Univ-KO009071
RECORD_TITLE: Muramic acid; LC-ESI-IT; MS3; m/z: 252/126; [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 M082
COMMENT: [MS2] KO009069

CH$NAME: Muramate
CH$NAME: 2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose
CH$NAME: 3-O-alpha-Carboxyethyl-D-glucosamine
CH$NAME: Muramic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₇NO₇
CH$EXACT_MASS: 251.10050
CH$SMILES: OCC(O1)C(O)C(OC(C)C(O)=O)C(N)C(O)1
CH$IUPAC: InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1
CH$LINK: CAS 1114-41-6
CH$LINK: CHEBI 28118
CH$LINK: KEGG C06470
CH$LINK: PUBCHEM 8702
CH$LINK: INCHIKEY MSFSPUZXLOGKHJ-PGYHGBPZSA-N

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 0.60/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 252/126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0002-9200000000-bca95a42592f5ae9462b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.2 11.23 19
  56.2 8.46 15
  58.2 11.00 19
  61.2 8.08 14
  68.2 457.39 794
  69.1 4.15 7
  70.2 29.15 51
  80.1 122.83 213
  81.2 62.62 109
  82.1 5.62 10
  83.2 2.54 4
  84.1 25.16 44
  96.1 575.54 999
  97.2 4.46 8
  98.1 439.46 763
  99.1 34.45 60
  108.1 189.12 328
  109.0 57.22 99
  124.0 6.38 11
  126.1 170.54 296
  187.1 3.23 6
  238.5 1.38 2
//