ACCESSION: MSBNK-Keio_Univ-KO000908
RECORD_TITLE: N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-00di-0009000000-725f09fdbea77cad26b9
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  87.300 272277.5 3
  109.600 9901.0 1
  113.700 9901.0 1
  116.200 1400991.5 15
  119.500 59406.0 1
  141.300 69307.0 1
  156.900 94059.5 1
  157.500 34653.5 1
  166.200 49505.0 1
  167.900 9901.0 1
  175.900 138614.0 1
  186.100 727723.5 8
  205.900 14851.5 1
  218.100 173267.5 2
  228.900 29703.0 1
  229.800 39604.0 1
  236.000 5717827.5 61
  255.500 24752.5 1
  263.800 29703.0 1
  288.100 99010.0 1
  288.600 24752.5 1
  306.300 465347.0 5
  306.700 495050.0 5
  324.500 94361480.5 999
//