ACCESSION: MSBNK-Keio_Univ-KO002367
RECORD_TITLE: N-Acetylmuramic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 294
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000t-9200000000-6adb1379e733b7e32568
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  43.200 163366.5 42
  53.200 94059.5 24
  55.400 168317.0 43
  56.100 193069.5 50
  57.200 183168.5 47
  60.200 193069.5 50
  60.900 133663.5 34
  68.100 193069.5 50
  69.100 861387.0 222
  70.000 316832.0 82
  71.200 74257.5 19
  71.800 158416.0 41
  73.300 44554.5 11
  80.100 440594.5 114
  81.000 737624.5 190
  82.300 306931.0 79
  83.100 405941.0 105
  84.300 2009903.0 519
  84.900 113861.5 29
  87.000 64356.5 17
  95.100 29703.0 8
  96.100 3871291.0 999
  97.200 628713.5 162
  97.900 658416.5 170
  99.000 183168.5 47
  101.200 64356.5 17
  103.000 49505.0 13
  105.900 24752.5 6
  107.300 14851.5 4
  109.300 658416.5 170
  110.100 69307.0 18
  112.900 29703.0 8
  113.800 178218.0 46
  116.300 34653.5 9
  117.800 19802.0 5
  123.900 14851.5 4
  126.200 306931.0 79
  128.700 19802.0 5
  133.400 24752.5 6
  138.200 1816833.5 469
  140.900 19802.0 5
  144.000 188119.0 49
  145.300 34653.5 9
  161.100 64356.5 17
//