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MassBank Record: KO003490

Muramic acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO003490
RECORD_TITLE: Muramic acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M082

CH$NAME: Muramate
CH$NAME: Muramic acid
CH$NAME: 2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose
CH$NAME: 3-O-alpha-Carboxyethyl-D-glucosamine
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$LINK: NIKKAJI J15.184J
CH$LINK: PUBCHEM SID:8702
CH$LINK: INCHIKEY MSFSPUZXLOGKHJ-PGYHGBPZSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 252
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-2900000000-e80c5453dcea7a6bf35e
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.200 381188.5 9
  56.200 138614.0 3
  57.200 1133664.5 27
  59.200 59406.0 1
  67.200 34653.5 1
  68.100 193069.5 5
  68.900 306931.0 7
  69.800 163366.5 4
  71.100 623763.0 15
  72.000 475248.0 11
  73.300 74257.5 2
  73.800 34653.5 1
  76.900 1653467.0 39
  79.200 5752481.0 137
  81.300 103960.5 2
  83.000 54455.5 1
  84.100 336634.0 8
  85.000 103960.5 2
  86.100 94059.5 2
  91.100 123762.5 3
  95.000 361386.5 9
  95.800 153465.5 4
  97.300 183168.5 4
  98.100 272277.5 6
  101.000 193069.5 5
  103.300 1797031.5 43
  105.100 42069349.0 999
  109.000 94059.5 2
  110.600 44554.5 1
  112.200 39604.0 1
  113.400 24752.5 1
  114.500 49505.0 1
  119.200 29703.0 1
  123.000 782179.0 19
  126.000 79208.0 2
  142.300 29703.0 1
  144.000 29703.0 1
  148.500 19802.0 1
  175.400 19802.0 1
  179.200 74257.5 2
  192.700 19802.0 1
  235.200 14851.5 1
//

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