MassBank Record: KO009070

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Muramic acid; LC-ESI-IT; MS3; m/z: 252/216; [M+H]+

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

ACCESSION: KO009070
RECORD_TITLE: Muramic acid; LC-ESI-IT; MS3; m/z: 252/216; [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 0.60/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 252/216
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-004i-1900000000-6353f9aa195a22078339
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  61.1 11.210000038146973 1.0
  68.2 609.1099853515625 50.0
  69.1 3.0 1.0
  70.2 45.13999938964844 4.0
  72.2 1.2100000381469727 1.0
  80.1 52.779998779296875 4.0
  81.1 19.56999969482422 2.0
  82.2 10.859999656677246 1.0
  84.0 13.430000305175781 1.0
  85.1 20.709999084472656 2.0
  86.1 15.930000305175781 1.0
  87.0 0.8600000143051147 1.0
  88.1 39.06999969482422 3.0
  94.0 8.210000038146973 1.0
  96.1 327.8399963378906 27.0
  97.0 26.06999969482422 2.0
  98.1 626.8900146484375 51.0
  99.1 18.360000610351562 2.0
  102.0 20.360000610351562 2.0
  108.1 83.77999877929688 7.0
  109.0 13.0 1.0
  114.1 220.99000549316406 18.0
  115.2 1.9299999475479126 1.0
  116.1 68.63999938964844 6.0
  122.0 1.2899999618530273 1.0
  124.1 105.77999877929688 9.0
  125.3 17.43000030517578 1.0
  126.1 12209.400390625 999.0
  127.0 96.3499984741211 8.0
  128.0 12.5 1.0
  136.0 2.2100000381469727 1.0
  138.1 2.0 1.0
  140.1 9.210000038146973 1.0
  141.5 3.930000066757202 1.0
  143.0 10.140000343322754 1.0
  144.1 190.6999969482422 16.0
  146.0 9.0 1.0
  146.9 2.2899999618530273 1.0
  149.3 2.2899999618530273 1.0
  150.1 14.430000305175781 1.0
  150.9 10.859999656677246 1.0
  152.1 40.709999084472656 3.0
  154.1 21.850000381469727 2.0
  156.1 2.7100000381469727 1.0
  156.9 8.859999656677246 1.0
  158.1 19.06999969482422 2.0
  160.1 42.93000030517578 4.0
  168.0 197.33999633789062 16.0
  168.9 4.289999961853027 1.0
  170.1 290.9800109863281 24.0
  171.1 23.43000030517578 2.0
  172.0 2.359999895095825 1.0
  173.9 3.140000104904175 1.0
  180.1 11.789999961853027 1.0
  181.0 17.06999969482422 1.0
  185.1 10.210000038146973 1.0
  186.1 581.5399780273438 48.0
  187.1 2.069999933242798 1.0
  188.1 66.77999877929688 5.0
  197.3 5.5 1.0
  198.1 249.5500030517578 20.0
  199.0 19.860000610351562 2.0
  214.1 6.139999866485596 1.0
  216.1 732.030029296875 60.0
  217.1 52.36000061035156 4.0
//