MassBank Record: KO000291

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N-Acetylmuramic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000291
RECORD_TITLE: N-Acetylmuramic acid; LC-ESI-QQ; MS2; CE:50 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$EXACT_MASS: 293.11107
CH$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: NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 292
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9000000000-88058a65b8efd6f05e46
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  43.1 188119.0 87.0
  44.9 34653.5 16.0
  55.1 143564.0 67.0
  57.9 207921.0 96.0
  59.1 54455.5 25.0
  68.1 450496.0 209.0
  71.3 29703.0 14.0
  83.1 24752.5 11.0
  86.8 19802.0 9.0
  89.2 2153470.0 999.0
  126.8 59406.0 28.0
//