MassBank Record: MSBNK-Keio_Univ-KO002366
ACCESSION: MSBNK-Keio_Univ-KO002366
RECORD_TITLE: N-Acetylmuramic 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 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 294
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000j-7900000000-471fe5d4e276658b1949
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
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69.100 841585.0 92
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100.300 89109.0 10
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102.100 84158.5 9
103.300 153465.5 17
105.800 34653.5 4
108.000 217822.0 24
109.000 1440595.5 157
110.200 158416.0 17
111.000 69307.0 8
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118.300 19802.0 2
120.600 19802.0 2
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133.300 19802.0 2
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221.200 29703.0 3
//
system version 2.2.8-SNAPSHOT