ACCESSION: MSBNK-Keio_Univ-KO002366
RECORD_TITLE: N-Acetylmuramic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-000j-7900000000-471fe5d4e276658b1949
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  42.900 54455.5 6
  55.400 143564.5 16
  57.100 272277.5 30
  60.100 277228.0 30
  68.200 79208.0 9
  69.100 841585.0 92
  70.100 252475.5 28
  71.000 138614.0 15
  72.000 173267.5 19
  80.100 460396.5 50
  81.100 792080.0 86
  82.100 113861.5 12
  83.200 306931.0 33
  84.000 3207924.0 350
  85.100 94059.5 10
  86.200 64356.5 7
  93.000 29703.0 3
  96.100 3841588.0 419
  97.200 1029704.0 112
  98.100 1653467.0 180
  99.100 420792.5 46
  100.300 89109.0 10
  101.100 108911.0 12
  102.100 84158.5 9
  103.300 153465.5 17
  105.800 34653.5 4
  108.000 217822.0 24
  109.000 1440595.5 157
  110.200 158416.0 17
  111.000 69307.0 8
  112.900 39604.0 4
  114.000 212871.5 23
  115.200 44554.5 5
  118.300 19802.0 2
  120.600 19802.0 2
  124.300 158416.0 17
  126.100 1910893.0 209
  127.100 227723.0 25
  128.900 74257.5 8
  133.300 19802.0 2
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  138.300 9153474.5 999
  141.100 69307.0 8
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  161.400 316832.0 35
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  171.000 24752.5 3
  185.800 14851.5 2
  221.200 29703.0 3
//