MassBank Record: KO009071

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Muramic acid; LC-ESI-IT; MS3; m/z: 252/126; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$EXACT_MASS: 251.1005
CH$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: INCHIKEY MSFSPUZXLOGKHJ-PGYHGBPZSA-N
CH$LINK: KEGG C06470
CH$LINK: PUBCHEM 8702

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 11.229999542236328 19.0
  56.2 8.460000038146973 15.0
  58.2 11.0 19.0
  61.2 8.079999923706055 14.0
  68.2 457.3900146484375 794.0
  69.1 4.150000095367432 7.0
  70.2 29.149999618530273 51.0
  80.1 122.83000183105469 213.0
  81.2 62.619998931884766 109.0
  82.1 5.619999885559082 10.0
  83.2 2.5399999618530273 4.0
  84.1 25.15999984741211 44.0
  96.1 575.5399780273438 999.0
  97.2 4.460000038146973 8.0
  98.1 439.4599914550781 763.0
  99.1 34.45000076293945 60.0
  108.1 189.1199951171875 328.0
  109.0 57.220001220703125 99.0
  124.0 6.380000114440918 11.0
  126.1 170.5399932861328 296.0
  187.1 3.2300000190734863 6.0
  238.5 1.3799999952316284 2.0
//