ACCESSION: MSBNK-Keio_Univ-KO008826
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-IT; MS3; m/z: 310/292; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A018
COMMENT: [MS2] KO008824

CH$NAME: N-Acetylneuraminate
CH$NAME: 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid
CH$NAME: N-Acetylneuraminic acid
CH$NAME: Neu5Ac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₉NO₉
CH$EXACT_MASS: 309.10598
CH$SMILES: OCC(O)C(O)C([H])(O1)C(NC(C)=O)C(O)CC(O)(C(O)=O)1
CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1
CH$LINK: CAS 131-48-6
CH$LINK: CHEBI 17012
CH$LINK: KEGG C00270
CH$LINK: PUBCHEM 3568
CH$LINK: INCHIKEY SQVRNKJHWKZAKO-LUWBGTNYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 310/292
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0290000000-9cdb24b0c5a437e367e4
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  80.0 72.59 1
  82.2 16.14 1
  85.1 741.07 10
  88.2 18.68 1
  92.1 54.87 1
  94.1 56.46 1
  95.9 16.00 1
  97.2 8.36 1
  100.0 3.82 1
  101.0 66.09 1
  103.1 165.23 2
  106.1 712.57 10
  106.9 17.05 1
  108.1 816.49 11
  108.9 39.23 1
  110.1 345.51 5
  111.0 30.46 1
  112.0 402.02 6
  121.0 231.51 3
  122.1 105.41 1
  123.1 120.92 2
  124.1 177.23 2
  125.0 20.09 1
  126.2 23.50 1
  127.0 698.47 10
  130.1 50.23 1
  133.1 12.05 1
  134.0 568.88 8
  135.0 12.27 1
  136.0 458.02 6
  138.1 47.68 1
  141.1 6.14 1
  145.1 2260.88 31
  150.0 217.50 3
  151.1 52.64 1
  152.1 884.17 12
  154.0 3646.93 51
  155.1 127.96 2
  160.0 162.78 2
  163.0 18.91 1
  164.2 18.41 1
  166.0 122.59 2
  167.0 635.24 9
  168.0 163.55 2
  170.1 2346.75 33
  172.0 33.14 1
  178.0 1979.46 28
  179.1 593.70 8
  182.1 6.23 1
  184.1 409.33 6
  185.1 12.36 1
  186.1 107.23 1
  188.1 9.77 1
  193.2 7.68 1
  194.0 65.14 1
  195.2 51.82 1
  196.1 5530.96 77
  197.0 722.70 10
  198.1 32.87 1
  201.9 62.73 1
  204.0 75.32 1
  208.1 24.41 1
  210.0 9.14 1
  214.1 2603.49 36
  215.1 502.28 7
  215.7 9.18 1
  220.0 182.19 3
  226.1 217.91 3
  228.1 77.41 1
  230.2 20.55 1
  231.1 54.00 1
  232.1 2205.84 31
  233.0 40.77 1
  233.9 4.45 1
  235.1 37.36 1
  238.1 472.92 7
  246.1 41.36 1
  247.2 18.55 1
  250.1 2660.82 37
  256.1 796.07 11
  262.9 68.18 1
  273.2 503.97 7
  274.1 71825.19 999
  275.2 113.78 2
  291.3 379.88 5
  292.1 11010.96 153
  293.3 430.33 6
  294.0 23.00 1
  331.4 6.00 1
  337.1 11.50 1
  347.2 45.64 1
//