MassBank Record: KO000911

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N-Glycolylneuraminic 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: 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$EXACT_MASS: 325.1009
CH$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: INCHIKEY FDJKUWYYUZCUJX-AJKRCSPLSA-N
CH$LINK: KEGG C03410
CH$LINK: PUBCHEM SID:6239

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.
  43.1 306931.0 17.0
  44.9 54455.5 3.0
  56.2 1504950.0 83.0
  57.9 178218.0 10.0
  59.1 306931.0 17.0
  67.8 59406.0 3.0
  69.9 118812.0 7.0
  71.0 287129.0 16.0
  72.0 49505.0 3.0
  74.0 410892.0 23.0
  75.0 94059.5 5.0
  82.2 89109.0 5.0
  83.6 34653.5 2.0
  84.4 356436.0 20.0
  86.0 514852.0 28.0
  87.1 1.81782E7 999.0
  88.2 806932.0 44.0
  88.7 133664.0 7.0
  93.4 9901.0 1.0
  95.8 168317.0 9.0
  97.0 69307.0 4.0
  97.9 331684.0 18.0
  99.0 24752.5 1.0
  101.1 49505.0 3.0
  108.7 19802.0 1.0
  110.1 84158.5 5.0
  112.3 44554.5 2.0
  114.0 4851490.0 267.0
  116.2 1.55149E7 853.0
  119.4 64356.5 4.0
  137.8 24752.5 1.0
  140.0 34653.5 2.0
  142.0 420792.0 23.0
  156.8 39604.0 2.0
  176.1 14851.5 1.0
  186.1 425743.0 23.0
//