ACCESSION: MSBNK-Keio_Univ-KO002365
RECORD_TITLE: N-Acetylmuramic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000i-1900000000-d14f3f8f84118002dfa5
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  57.400 183168.5 9
  60.100 84158.5 4
  61.000 59406.0 3
  69.100 564357.0 28
  71.200 103960.5 5
  77.800 9901.0 1
  80.300 168317.0 8
  81.100 356436.0 18
  82.900 34653.5 2
  83.100 103960.5 5
  84.200 2133665.5 106
  87.000 39604.0 2
  89.300 29703.0 1
  96.300 1217823.0 60
  97.300 396040.0 20
  98.000 1712873.0 85
  98.700 178218.0 9
  100.200 44554.5 2
  101.200 54455.5 3
  102.900 113861.5 6
  108.200 128713.0 6
  109.400 866337.5 43
  110.500 29703.0 1
  114.000 168317.0 8
  115.400 69307.0 3
  124.100 178218.0 9
  125.000 44554.5 2
  126.200 4831688.0 239
  126.900 326733.0 16
  128.900 163366.5 8
  138.200 20183188.5 999
  140.300 39604.0 2
  140.800 103960.5 5
  144.100 4257430.0 211
  145.100 153465.5 8
  146.700 29703.0 1
  153.200 14851.5 1
  155.200 54455.5 3
  155.900 69307.0 3
  157.100 183168.5 9
  161.200 361386.5 18
  162.300 490099.5 24
  165.000 29703.0 1
  168.200 1603962.0 79
  171.300 237624.0 12
  175.000 44554.5 2
  177.300 29703.0 1
  186.100 574258.0 28
  187.900 34653.5 2
  197.500 217822.0 11
  204.000 59406.0 3
  204.300 54455.5 3
  221.400 69307.0 3
  225.100 19802.0 1
  235.300 79208.0 4
//