ACCESSION: MSBNK-Keio_Univ-KO003012
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$EXACT_MASS: 325.10090
CH$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 40 V

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

PK$SPLASH: splash10-0kh9-9700000000-b94f9a0c0062770a53a4
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.400 34653.5 96
  57.000 69307.0 192
  59.100 148515.0 411
  68.800 24752.5 68
  71.200 99010.0 274
  72.700 24752.5 68
  76.100 59406.0 164
  78.900 54455.5 151
  81.100 133663.5 369
  83.300 297030.0 821
  85.300 59406.0 164
  89.200 19802.0 55
  91.100 29703.0 82
  94.900 138614.0 383
  96.300 34653.5 96
  97.200 24752.5 68
  100.000 361386.5 999
  102.600 24752.5 68
  105.100 198020.0 547
  107.100 54455.5 151
  107.400 24752.5 68
  111.300 54455.5 151
  114.800 14851.5 41
  120.900 143564.5 397
  125.000 59406.0 164
  141.900 29703.0 82
  151.300 64356.5 178
  156.900 19802.0 55
  166.900 29703.0 82
  196.500 24752.5 68
  204.100 19802.0 55
//