ACCESSION: MSBNK-Keio_Univ-KO000909
RECORD_TITLE: N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-014r-1911000000-62b69588a30dacfc58cc
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  59.100 59406.0 1
  73.800 39604.0 1
  74.200 54455.5 1
  87.100 10608921.5 256
  96.800 39604.0 1
  100.900 113861.5 3
  109.500 34653.5 1
  110.100 69307.0 2
  114.100 707921.5 17
  116.000 41376279.0 999
  117.500 19802.0 1
  119.200 1405942.0 34
  128.200 49505.0 1
  141.100 64356.5 2
  142.000 267327.0 6
  156.900 54455.5 1
  158.200 673268.0 16
  167.900 64356.5 2
  176.200 1059407.0 26
  185.400 64356.5 2
  186.200 14623777.0 353
  204.500 9901.0 1
  206.100 94059.5 2
  213.700 14851.5 1
  216.200 29703.0 1
  218.300 1113862.5 27
  230.000 138614.0 3
  236.200 10014861.5 242
  240.000 14851.5 1
  247.800 39604.0 1
  287.400 19802.0 1
  288.400 64356.5 2
  292.400 24752.5 1
  306.600 1029704.0 25
  323.900 237624.0 6
  324.600 6282184.5 152
//