MassBank Record: KO002363

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N-Acetylmuramic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002363
RECORD_TITLE: N-Acetylmuramic acid; LC-ESI-QQ; MS2; CE:10 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 A191

CH$NAME: N-Acetylmuramate
CH$NAME: N-Acetylmuramic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H19NO8
CH$EXACT_MASS: 293.11106999999998379280441440641880035400390625
CH$SMILES: OCC(O1)C(O)C(OC(C)C(O)=O)C(NC(C)=O)C(O)1
CH$IUPAC: InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1
CH$LINK: CAS 61633-75-8
CH$LINK: INCHIKEY MNLRQHMNZILYPY-MKFCKLDKSA-N
CH$LINK: KEGG C02713
CH$LINK: PUBCHEM SID:5676

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 294
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004l-0190000000-66ecbfcb7919cabff2d3
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  126.000 420792.5 15
  132.900 34653.5 1
  138.000 480198.5 17
  144.300 69307.0 2
  145.100 79208.0 3
  148.000 9901.0 1
  162.300 1019803.0 36
  168.000 925743.5 33
  186.200 4242578.5 152
  203.200 148515.0 5
  217.200 128713.0 5
  218.300 44554.5 2
  221.600 514852.0 18
  222.200 643565.0 23
  224.300 39604.0 1
  229.800 14851.5 1
  233.700 54455.5 2
  234.200 99010.0 4
  238.600 69307.0 2
  239.300 232673.5 8
  244.200 29703.0 1
  259.300 54455.5 2
  276.600 27965374.5 999
  277.600 1227724.0 44
  294.400 24668341.5 881
  312.000 9901.0 1
//