ACCESSION: MSBNK-Keio_Univ-KO002364
RECORD_TITLE: N-Acetylmuramic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-0910000000-5c3a9f9f979ccddac74d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  57.000 34653.5 3
  69.000 89109.0 7
  77.900 19802.0 1
  81.500 39604.0 3
  84.200 247525.0 18
  96.000 59406.0 4
  97.200 69307.0 5
  98.200 470297.5 35
  101.000 103960.5 8
  108.700 84158.5 6
  109.400 123762.5 9
  111.100 84158.5 6
  113.400 29703.0 2
  114.900 133663.5 10
  123.900 49505.0 4
  125.300 19802.0 1
  126.100 4495054.0 333
  127.000 168317.0 12
  132.600 34653.5 3
  134.000 9901.0 1
  138.200 13475261.0 999
  139.900 64356.5 5
  140.800 89109.0 7
  144.100 2410893.5 179
  145.200 163366.5 12
  152.200 24752.5 2
  155.900 59406.0 4
  157.300 168317.0 12
  161.000 202970.5 15
  162.200 797030.5 59
  168.100 9178227.0 680
  171.000 316832.0 23
  186.400 9747534.5 723
  189.200 19802.0 1
  192.100 19802.0 1
  197.300 1009902.0 75
  203.300 524753.0 39
  204.300 341584.5 25
  205.000 24752.5 2
  216.300 34653.5 3
  221.300 257426.0 19
  222.200 222772.5 17
  225.300 460396.5 34
  231.100 34653.5 3
  233.900 19802.0 1
  234.300 49505.0 4
  241.600 29703.0 2
  276.200 5490104.5 407
  277.500 128713.0 10
  294.300 559406.5 41
//