ACCESSION: MSBNK-Keio_Univ-KO003009
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

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

PK$SPLASH: splash10-0a6s-2119000000-80aa31ef23a044b866c0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  82.200 79208.0 30
  96.000 24752.5 9
  99.900 1648516.5 629
  109.500 34653.5 13
  110.500 59406.0 23
  113.800 108911.0 42
  121.900 227723.0 87
  128.300 49505.0 19
  130.800 44554.5 17
  138.700 9901.0 4
  146.000 14851.5 6
  152.400 89109.0 34
  167.000 39604.0 15
  171.900 29703.0 11
  179.000 64356.5 25
  182.900 99010.0 38
  188.400 59406.0 23
  217.300 39604.0 15
  227.200 39604.0 15
  234.100 59406.0 23
  236.000 14851.5 6
  249.200 49505.0 19
  253.100 59406.0 23
  266.100 29703.0 11
  276.500 34653.5 13
  277.600 44554.5 17
  279.800 29703.0 11
  290.400 425743.0 162
  292.400 193069.5 74
  294.400 94059.5 36
  308.200 594060.0 227
  309.700 2618814.5 999
  326.700 2618814.5 999
//