MassBank Record: MSBNK-Keio_Univ-KO003487
ACCESSION: MSBNK-Keio_Univ-KO003487
RECORD_TITLE: Muramic 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 M082
CH$NAME: Muramate
CH$NAME: Muramic acid
CH$NAME: 2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose
CH$NAME: 3-O-alpha-Carboxyethyl-D-glucosamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H17NO7
CH$EXACT_MASS: 251.10050
CH$SMILES: OCC(O1)C(O)C(OC(C)C(O)=O)C(N)C(O)1
CH$IUPAC: InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1
CH$LINK: CAS
1114-41-6
CH$LINK: CHEBI
28118
CH$LINK: KEGG
C06470
CH$LINK: NIKKAJI
J15.184J
CH$LINK: PUBCHEM
SID:8702
CH$LINK: INCHIKEY
MSFSPUZXLOGKHJ-PGYHGBPZSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 252
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0920000000-faf78db0fc3df5a1e56e
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
54.100 287129.0 4
57.400 128713.0 2
71.000 960397.0 13
72.000 900991.0 13
76.100 24752.5 1
86.600 19802.0 1
89.800 297030.0 4
91.500 34653.5 1
96.400 24752.5 1
98.900 94059.5 1
101.000 396040.0 6
102.100 24752.5 1
102.800 9901.0 1
105.100 9732683.0 136
108.100 44554.5 1
113.300 5797035.5 81
113.800 24752.5 1
122.200 71574329.0 999
123.200 9737633.5 136
129.200 39604.0 1
131.000 202970.5 3
134.100 44554.5 1
137.400 29703.0 1
140.000 49505.0 1
141.500 34653.5 1
144.000 440594.5 6
146.900 19802.0 1
148.200 247525.0 3
152.100 153465.5 2
153.200 39604.0 1
157.100 39604.0 1
157.900 29703.0 1
163.100 39604.0 1
166.300 64356.5 1
175.300 183168.5 3
176.200 158416.0 2
179.100 74257.5 1
180.100 24752.5 1
184.000 123762.5 2
184.600 49505.0 1
187.000 34653.5 1
188.200 34653.5 1
189.100 103960.5 1
191.400 49505.0 1
196.300 14851.5 1
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199.200 69307.0 1
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203.200 74257.5 1
216.300 420792.5 6
217.100 1183169.5 17
220.200 3638617.5 51
234.100 2123764.5 30
235.300 13509914.5 189
238.300 19802.0 1
252.400 10415852.0 145
//