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
  198.200 59406.0 1
  198.500 64356.5 1
  199.200 69307.0 1
  202.500 64356.5 1
  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
//