ACCESSION: MSBNK-Keio_Univ-KO000911
RECORD_TITLE: N-Glycolylneuraminic 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 G062

CH$NAME: N-Glycolylneuraminate
CH$NAME: N-Glycoloyl-neuraminate
CH$NAME: NeuNGc
CH$NAME: N-Glycolylneuraminic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₉NO₁₀
CH$EXACT_MASS: 325.10090
CH$SMILES: OCC(=O)N[C@H]([C@@H](O)1)[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(O)=O)C1
CH$IUPAC: InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1
CH$LINK: KEGG C03410
CH$LINK: PUBCHEM SID:6239
CH$LINK: INCHIKEY FDJKUWYYUZCUJX-AJKRCSPLSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 324
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kr-9800000000-8bb4ecb6ce0cbf7200b1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  43.100 306931.0 17
  44.900 54455.5 3
  56.200 1504952.0 83
  57.900 178218.0 10
  59.100 306931.0 17
  67.800 59406.0 3
  69.900 118812.0 7
  71.000 287129.0 16
  72.000 49505.0 3
  74.000 410891.5 23
  75.000 94059.5 5
  82.200 89109.0 5
  83.600 34653.5 2
  84.400 356436.0 20
  86.000 514852.0 28
  87.100 18178236.0 999
  88.200 806931.5 44
  88.700 133663.5 7
  93.400 9901.0 1
  95.800 168317.0 9
  97.000 69307.0 4
  97.900 331683.5 18
  99.000 24752.5 1
  101.100 49505.0 3
  108.700 19802.0 1
  110.100 84158.5 5
  112.300 44554.5 2
  114.000 4851490.0 267
  116.200 15514867.0 853
  119.400 64356.5 4
  137.800 24752.5 1
  140.000 34653.5 2
  142.000 420792.5 23
  156.800 39604.0 2
  176.100 14851.5 1
  186.100 425743.0 23
//