ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C02713
CH$LINK: PUBCHEM SID:5676
CH$LINK: INCHIKEY MNLRQHMNZILYPY-MKFCKLDKSA-N

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.
  43.100 188119.0 87
  44.900 34653.5 16
  55.100 143564.5 67
  57.900 207921.0 96
  59.100 54455.5 25
  68.100 450495.5 209
  71.300 29703.0 14
  83.100 24752.5 11
  86.800 19802.0 9
  89.200 2153467.5 999
  126.800 59406.0 28
//