ACCESSION: MSBNK-Keio_Univ-KO009069
RECORD_TITLE: Muramic acid; LC-ESI-IT; MS2; m/z: 252; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M082

CH$NAME: Muramate
CH$NAME: 2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose
CH$NAME: 3-O-alpha-Carboxyethyl-D-glucosamine
CH$NAME: Muramic acid
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$LINK: PUBCHEM 8702
CH$LINK: INCHIKEY MSFSPUZXLOGKHJ-PGYHGBPZSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 252
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0190000000-8dd9d6c62cc3a1935adc
PK$ANNOTATION: m/z struct. num formula mass
  126.1 0 1 C6H8NO2 126.0555
  144.1 0 1 C6H10NO3 144.06607
  216.1 0 1 C9H14NO5 216.0872
  234.1 0 1 C9H16NO6 234.09776
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  70.2 34.53 1
  71.2 124.49 1
  72.2 15.63 1
  80.1 1215.09 5
  81.1 303.75 1
  82.0 385.89 2
  83.1 119.74 1
  84.1 15386.29 63
  85.0 76.11 1
  86.0 94.11 1
  88.1 69.45 1
  89.1 257.12 1
  90.1 96.46 1
  96.1 3299.90 14
  97.1 618.21 3
  98.1 3688.62 15
  99.1 452.04 2
  101.0 75.08 1
  102.0 6.88 1
  108.1 933.74 4
  109.0 551.24 2
  111.1 33.45 1
  114.1 440.22 2
  116.0 370.71 2
  117.1 191.92 1
  117.9 51.80 1
  124.0 206.52 1
  125.3 57.86 1
  126.1 21793.03 90
  127.0 479.38 2
  128.1 8.30 1
  129.1 33.68 1
  129.9 11.65 1
  130.9 34.73 1
  132.1 84.96 1
  133.1 113.74 1
  134.1 21.40 1
  135.0 54.53 1
  136.0 550.26 2
  138.9 177.81 1
  143.2 176.34 1
  144.1 25156.27 104
  144.9 113.69 1
  147.9 52.21 1
  150.1 15.30 1
  152.1 11.58 1
  152.9 30.13 1
  154.1 25.38 1
  155.0 25.90 1
  156.1 211.51 1
  157.1 10.95 1
  162.1 55.28 1
  164.0 93.16 1
  168.1 433.54 2
  169.1 47.81 1
  170.1 461.87 2
  171.0 112.91 1
  175.1 36.30 1
  176.1 73.31 1
  177.1 72.33 1
  178.0 284.07 1
  180.9 25.80 1
  184.3 27.18 1
  186.1 888.04 4
  188.1 61.18 1
  189.0 21.03 1
  192.1 35.73 1
  193.0 18.10 1
  194.9 13.90 1
  196.1 70.61 1
  196.9 11.68 1
  198.1 374.03 2
  199.0 18.78 1
  206.0 29.75 1
  207.1 224.63 1
  209.1 86.26 1
  215.2 389.79 2
  216.1 61989.52 256
  217.1 379.22 2
  219.9 41.75 1
  233.4 328.55 1
  234.1 242250.64 999
  235.0 421.49 2
  236.2 35.93 1
  237.1 34.78 1
  237.9 51.81 1
  251.2 621.07 3
  252.2 3542.48 15
//