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$EXACT_MASS: 251.10050000000001091393642127513885498046875
CH$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 11.21 1
  68.2 609.11 50
  69.1 3.00 1
  70.2 45.14 4
  72.2 1.21 1
  80.1 52.78 4
  81.1 19.57 2
  82.2 10.86 1
  84.0 13.43 1
  85.1 20.71 2
  86.1 15.93 1
  87.0 0.86 1
  88.1 39.07 3
  94.0 8.21 1
  96.1 327.84 27
  97.0 26.07 2
  98.1 626.89 51
  99.1 18.36 2
  102.0 20.36 2
  108.1 83.78 7
  109.0 13.00 1
  114.1 220.99 18
  115.2 1.93 1
  116.1 68.64 6
  122.0 1.29 1
  124.1 105.78 9
  125.3 17.43 1
  126.1 12209.37 999
  127.0 96.35 8
  128.0 12.50 1
  136.0 2.21 1
  138.1 2.00 1
  140.1 9.21 1
  141.5 3.93 1
  143.0 10.14 1
  144.1 190.70 16
  146.0 9.00 1
  146.9 2.29 1
  149.3 2.29 1
  150.1 14.43 1
  150.9 10.86 1
  152.1 40.71 3
  154.1 21.85 2
  156.1 2.71 1
  156.9 8.86 1
  158.1 19.07 2
  160.1 42.93 4
  168.0 197.34 16
  168.9 4.29 1
  170.1 290.98 24
  171.1 23.43 2
  172.0 2.36 1
  173.9 3.14 1
  180.1 11.79 1
  181.0 17.07 1
  185.1 10.21 1
  186.1 581.54 48
  187.1 2.07 1
  188.1 66.78 5
  197.3 5.50 1
  198.1 249.55 20
  199.0 19.86 2
  214.1 6.14 1
  216.1 732.03 60
  217.1 52.36 4
//