ACCESSION: MSBNK-Keio_Univ-KO000912
RECORD_TITLE: N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-000i-9300000000-bbdec88b422ae8642907
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  42.200 59406.0 7
  43.100 707921.5 81
  45.200 99010.0 11
  54.300 39604.0 5
  55.100 19802.0 2
  56.200 1747526.5 201
  58.000 381188.5 44
  59.000 386139.0 44
  60.400 153465.5 18
  67.900 64356.5 7
  69.300 24752.5 3
  70.300 193069.5 22
  71.200 252475.5 29
  71.900 64356.5 7
  73.900 346535.0 40
  74.700 113861.5 13
  81.700 39604.0 5
  82.100 163366.5 19
  84.400 168317.0 19
  85.600 49505.0 6
  86.000 732674.0 84
  87.100 8702979.0 999
  88.300 811882.0 93
  96.400 29703.0 3
  97.800 287129.0 33
  101.200 19802.0 2
  110.000 44554.5 5
  114.000 1019803.0 117
  116.200 4232677.5 486
  121.300 14851.5 2
  177.800 19802.0 2
//