ACCESSION: MSBNK-Keio_Univ-KO009072
RECORD_TITLE: Muramic acid; LC-ESI-IT; MS3; m/z: 252/144; [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 0.60/0.35

MS$FOCUSED_ION: PRECURSOR_M/Z 252/144
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-3900000000-68d2fe889dcdfa401098
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.4 2.00 1
  55.2 39.23 6
  56.2 43.54 6
  57.0 2.08 1
  60.1 27.23 4
  61.0 12.85 2
  68.2 48.92 7
  69.0 4.00 1
  70.2 43.15 6
  71.2 40.23 6
  72.1 151.54 22
  73.2 9.15 1
  80.1 123.54 18
  81.1 43.85 6
  82.2 8.15 1
  83.1 51.16 7
  84.1 1337.23 194
  85.1 10.77 2
  86.1 44.15 6
  88.1 29.23 4
  89.0 10.69 2
  90.9 14.38 2
  96.1 674.85 98
  97.1 445.31 65
  98.1 652.69 95
  99.1 236.31 34
  100.1 25.46 4
  101.1 47.16 7
  102.1 18.23 3
  108.1 130.08 19
  109.0 225.38 33
  110.2 3.38 1
  112.1 6.15 1
  114.1 249.39 36
  115.0 25.84 4
  116.1 102.85 15
  126.1 1613.93 235
  127.0 204.00 30
  143.1 26.54 4
  144.1 6872.52 999
  145.1 516.09 75
  157.9 1.85 1
  162.1 6.85 1
  187.2 12.92 2
  212.9 11.77 2
//