MassBank Record: MSBNK-Keio_Univ-KO002363
ACCESSION: MSBNK-Keio_Univ-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$EXACT_MASS: 293.11107
CH$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 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
//
system version 2.2.8-SNAPSHOT