ACCESSION: MSBNK-Keio_Univ-KO008825
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-IT; MS3; m/z: 310/274; [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 0.75/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 310/274
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-016s-0930000000-174d43ab14cfa5c3a32a
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  71.0 7.00 1
  77.2 2.00 1
  79.2 30.23 6
  80.1 174.54 33
  81.1 21.00 4
  82.1 54.69 10
  83.0 30.00 6
  84.1 35.23 7
  85.1 238.30 45
  87.2 2.38 1
  89.1 4.15 1
  91.2 5.08 1
  92.2 20.23 4
  93.1 21.15 4
  94.1 138.76 26
  95.1 60.08 11
  96.1 25.54 5
  97.0 67.54 13
  98.1 14.15 3
  99.1 1.69 1
  101.0 42.77 8
  103.1 147.07 28
  105.0 49.77 9
  106.1 133.38 25
  107.1 47.08 9
  108.1 164.23 31
  109.1 77.77 15
  110.1 253.15 47
  111.0 8.77 2
  112.1 163.23 31
  113.3 6.46 1
  113.9 5.54 1
  115.0 5.92 1
  116.1 11.23 2
  117.1 5.15 1
  120.1 102.23 19
  121.0 2808.83 527
  122.0 68.69 13
  123.0 212.15 40
  124.1 110.30 21
  125.1 9.00 2
  126.0 174.84 33
  127.0 102.00 19
  128.0 12.85 2
  129.1 5.69 1
  130.1 53.69 10
  132.1 51.38 10
  133.0 14.69 3
  134.1 266.68 50
  135.0 49.84 9
  136.0 448.92 84
  136.7 1.23 1
  138.0 81.31 15
  139.0 59.69 11
  140.0 60.61 11
  141.0 6.38 1
  142.0 57.08 11
  143.0 3.92 1
  143.9 5.23 1
  145.0 220.15 41
  148.1 44.84 8
  149.1 36.69 7
  150.1 267.83 50
  151.1 1027.04 193
  152.1 534.52 100
  153.1 45.77 9
  154.0 1326.26 249
  155.0 88.54 17
  156.0 46.92 9
  157.0 26.08 5
  158.0 4.69 1
  159.1 8.08 2
  160.0 79.15 15
  161.1 28.00 5
  162.1 3.69 1
  163.0 18.15 3
  164.1 21.69 4
  165.2 5.31 1
  166.0 414.30 78
  167.0 5328.61 999
  168.1 89.15 17
  169.0 49.61 9
  170.1 691.67 130
  171.1 26.85 5
  172.1 438.37 82
  175.1 2.62 1
  176.1 8.23 2
  177.1 14.15 3
  178.1 888.05 166
  179.0 3957.74 742
  180.1 87.31 16
  182.1 220.38 41
  184.0 409.45 77
  185.1 148.30 28
  186.1 273.22 51
  187.0 6.23 1
  188.0 2.23 1
  190.1 4.08 1
  191.1 14.77 3
  192.1 44.31 8
  194.1 28.08 5
  195.3 3.00 1
  196.1 1456.03 273
  197.0 3743.95 702
  198.0 26.08 5
  202.0 14.69 3
  203.7 2.85 1
  205.2 3.08 1
  206.5 3.15 1
  208.0 255.84 48
  210.1 178.61 33
  212.0 58.61 11
  214.1 1806.18 339
  215.0 1750.95 328
  215.9 3.31 1
  217.1 4.23 1
  219.3 6.85 1
  220.0 257.99 48
  225.3 10.69 2
  226.1 668.52 125
  228.1 21.15 4
  231.2 8.54 2
  232.1 1714.57 321
  232.8 5.38 1
  236.8 1.92 1
  238.1 476.29 89
  251.8 2.38 1
  255.3 27.85 5
  256.1 2337.09 438
  257.4 3.08 1
  274.1 20.61 4
  310.1 2.31 1
  319.2 6.38 1
  332.1 3.85 1
//