MassBank Record: KO002366

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N-Acetylmuramic acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: INCHIKEY MNLRQHMNZILYPY-MKFCKLDKSA-N
CH$LINK: KEGG C02713
CH$LINK: PUBCHEM SID:5676

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.
  42.9 54455.5 6.0
  55.4 143564.0 16.0
  57.1 272278.0 30.0
  60.1 277228.0 30.0
  68.2 79208.0 9.0
  69.1 841585.0 92.0
  70.1 252476.0 28.0
  71.0 138614.0 15.0
  72.0 173268.0 19.0
  80.1 460396.0 50.0
  81.1 792080.0 86.0
  82.1 113862.0 12.0
  83.2 306931.0 33.0
  84.0 3207920.0 350.0
  85.1 94059.5 10.0
  86.2 64356.5 7.0
  93.0 29703.0 3.0
  96.1 3841590.0 419.0
  97.2 1029700.0 112.0
  98.1 1653470.0 180.0
  99.1 420792.0 46.0
  100.3 89109.0 10.0
  101.1 108911.0 12.0
  102.1 84158.5 9.0
  103.3 153466.0 17.0
  105.8 34653.5 4.0
  108.0 217822.0 24.0
  109.0 1440600.0 157.0
  110.2 158416.0 17.0
  111.0 69307.0 8.0
  112.9 39604.0 4.0
  114.0 212872.0 23.0
  115.2 44554.5 5.0
  118.3 19802.0 2.0
  120.6 19802.0 2.0
  124.3 158416.0 17.0
  126.1 1910890.0 209.0
  127.1 227723.0 25.0
  128.9 74257.5 8.0
  133.3 19802.0 2.0
  135.7 34653.5 4.0
  138.3 9153470.0 999.0
  141.1 69307.0 8.0
  144.2 1707920.0 186.0
  149.9 29703.0 3.0
  157.0 59406.0 6.0
  157.2 24752.5 3.0
  161.4 316832.0 35.0
  161.9 99010.0 11.0
  168.1 39604.0 4.0
  171.0 24752.5 3.0
  185.8 14851.5 2.0
  221.2 29703.0 3.0
//