ACCESSION: MSBNK-Keio_Univ-KO000910
RECORD_TITLE: N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-014r-4900000000-652fc11358cff60b63bb
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  43.200 54455.5 2
  55.900 188119.0 6
  59.300 217822.0 7
  67.700 29703.0 1
  69.700 34653.5 1
  71.000 74257.5 2
  73.200 34653.5 1
  74.000 277228.0 9
  75.200 94059.5 3
  84.200 89109.0 3
  85.900 163366.5 5
  87.300 20316852.0 649
  88.200 242574.5 8
  96.000 79208.0 3
  96.400 133663.5 4
  97.900 74257.5 2
  101.200 183168.5 6
  110.000 84158.5 3
  111.900 24752.5 1
  114.000 7331690.5 234
  116.200 31267358.0 999
  118.900 509901.5 16
  140.100 64356.5 2
  142.100 1212872.5 39
  157.200 99010.0 3
  158.000 326733.0 10
  166.300 34653.5 1
  175.800 59406.0 2
  186.000 5985154.5 191
  219.700 19802.0 1
  236.000 158416.0 5
  264.300 49505.0 2
//