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MassBank Record: KO003013

N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003013
RECORD_TITLE: N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:50 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05ur-9400000000-c917e53bf830d240ad13
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.100 74257.5 394
  57.300 29703.0 158
  67.000 94059.5 500
  68.800 69307.0 368
  72.800 44554.5 237
  79.200 69307.0 368
  83.000 188119.0 999
  85.000 34653.5 184
  92.400 19802.0 105
  93.100 34653.5 184
  95.100 39604.0 210
  100.000 84158.5 447
  102.900 14851.5 79
  105.300 84158.5 447
  109.900 14851.5 79
  120.100 19802.0 105
  120.900 64356.5 342
  188.000 29703.0 158
//

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