MassBank Record: KO002365



 N-Acetylmuramic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002365
RECORD_TITLE: N-Acetylmuramic acid; LC-ESI-QQ; MS2; CE:30 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 294 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-1900000000-d14f3f8f84118002dfa5 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 57.400 183168.5 9 60.100 84158.5 4 61.000 59406.0 3 69.100 564357.0 28 71.200 103960.5 5 77.800 9901.0 1 80.300 168317.0 8 81.100 356436.0 18 82.900 34653.5 2 83.100 103960.5 5 84.200 2133665.5 106 87.000 39604.0 2 89.300 29703.0 1 96.300 1217823.0 60 97.300 396040.0 20 98.000 1712873.0 85 98.700 178218.0 9 100.200 44554.5 2 101.200 54455.5 3 102.900 113861.5 6 108.200 128713.0 6 109.400 866337.5 43 110.500 29703.0 1 114.000 168317.0 8 115.400 69307.0 3 124.100 178218.0 9 125.000 44554.5 2 126.200 4831688.0 239 126.900 326733.0 16 128.900 163366.5 8 138.200 20183188.5 999 140.300 39604.0 2 140.800 103960.5 5 144.100 4257430.0 211 145.100 153465.5 8 146.700 29703.0 1 153.200 14851.5 1 155.200 54455.5 3 155.900 69307.0 3 157.100 183168.5 9 161.200 361386.5 18 162.300 490099.5 24 165.000 29703.0 1 168.200 1603962.0 79 171.300 237624.0 12 175.000 44554.5 2 177.300 29703.0 1 186.100 574258.0 28 187.900 34653.5 2 197.500 217822.0 11 204.000 59406.0 3 204.300 54455.5 3 221.400 69307.0 3 225.100 19802.0 1 235.300 79208.0 4 //