ACCESSION: MSBNK-Keio_Univ-KO008824
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-IT; MS2; m/z: 310; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75

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

PK$SPLASH: splash10-006x-0090000000-f2e5e0e4c21124724e09
PK$ANNOTATION: m/z struct. num formula mass
  274.1 0 1 C11H16NO7 274.09268
  292.1 0 1 C11H18NO8 292.10324
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  87.2 6.66 1
  95.2 15.94 1
  95.9 18.34 1
  97.1 32.14 1
  98.2 9.29 1
  99.2 12.63 1
  100.2 6.94 1
  101.1 29.97 1
  102.1 8.00 1
  103.1 57.83 1
  105.1 15.06 1
  106.1 9.60 1
  107.2 27.92 1
  108.0 89.83 1
  110.1 138.41 2
  111.1 32.60 1
  112.2 43.40 1
  113.1 50.69 1
  115.0 12.09 1
  117.1 165.35 2
  118.1 78.83 1
  121.1 324.27 4
  122.1 17.54 1
  123.1 49.20 1
  123.9 34.34 1
  125.1 54.55 1
  126.1 114.89 1
  127.1 102.09 1
  129.0 28.69 1
  130.1 17.69 1
  131.1 26.95 1
  133.2 2.31 1
  134.1 86.95 1
  135.0 56.86 1
  136.0 94.15 1
  136.9 24.03 1
  139.0 30.06 1
  140.0 38.43 1
  142.1 25.57 1
  143.1 10.14 1
  145.0 163.01 2
  146.1 18.00 1
  149.9 13.72 1
  151.0 117.86 2
  152.0 225.32 3
  154.0 517.17 7
  155.2 41.52 1
  157.0 9.20 1
  158.3 19.69 1
  159.1 8.20 1
  163.0 70.18 1
  166.0 34.66 1
  167.0 809.46 11
  169.0 115.58 2
  170.0 449.62 6
  171.1 110.35 1
  172.1 80.83 1
  175.1 159.69 2
  176.0 39.29 1
  176.9 8.23 1
  178.0 152.89 2
  179.0 533.31 7
  181.1 12.09 1
  182.1 45.52 1
  183.1 102.00 1
  184.1 60.77 1
  185.1 75.14 1
  186.0 33.57 1
  188.0 5.54 1
  190.0 12.89 1
  191.2 70.89 1
  191.9 4.49 1
  193.1 94.78 1
  194.1 9.31 1
  196.0 1019.99 13
  197.0 651.17 8
  198.2 12.74 1
  202.1 12.66 1
  207.1 3.43 1
  208.1 44.35 1
  210.2 18.91 1
  211.0 11.89 1
  213.0 60.43 1
  214.1 615.32 8
  215.1 459.36 6
  217.2 23.54 1
  218.0 5.63 1
  219.4 15.17 1
  220.1 93.49 1
  221.1 100.89 1
  222.0 40.43 1
  222.8 9.40 1
  225.1 4.71 1
  226.1 151.95 2
  228.0 4.49 1
  230.1 7.06 1
  231.1 51.17 1
  232.1 799.30 10
  233.1 71.63 1
  234.2 19.92 1
  235.0 8.77 1
  236.1 26.86 1
  237.1 106.80 1
  238.1 216.84 3
  241.3 29.14 1
  245.1 123.89 2
  247.1 74.86 1
  247.9 15.34 1
  249.0 111.86 1
  250.1 685.20 9
  251.2 28.77 1
  252.2 12.11 1
  253.3 6.14 1
  254.3 47.83 1
  256.0 626.97 8
  257.0 4.46 1
  259.3 7.17 1
  261.9 17.23 1
  263.1 43.55 1
  264.0 39.32 1
  265.2 46.29 1
  267.1 51.49 1
  268.2 36.69 1
  273.2 197.24 3
  274.1 52549.93 685
  275.1 122.29 2
  276.1 15.37 1
  277.2 233.90 3
  278.1 143.58 2
  279.0 9.77 1
  282.3 27.12 1
  288.1 8.37 1
  289.1 37.63 1
  291.3 797.21 10
  292.1 76619.78 999
  293.1 1987.00 26
  294.0 464.45 6
  295.1 216.72 3
  296.0 41.14 1
  298.2 11.00 1
  298.9 6.57 1
  303.2 18.97 1
  306.0 9.17 1
  308.2 7.49 1
  309.1 520.54 7
  310.2 284.13 4
  310.9 69.60 1
  312.7 10.17 1
  314.2 11.09 1
  314.9 32.60 1
  316.5 24.74 1
  317.3 31.09 1
  319.9 14.49 1
  332.3 5.29 1
  335.0 9.49 1
  337.2 21.83 1
  342.2 4.23 1
  343.9 23.72 1
  344.9 31.00 1
  355.2 15.37 1
//