ACCESSION: MSBNK-Keio_Univ-KO003011
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-0udi-3900000000-3b9b380bc27450f24b59
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  57.000 44554.5 45
  59.000 123762.5 125
  71.000 64356.5 65
  76.100 89109.0 90
  78.000 113861.5 115
  80.900 94059.5 95
  83.100 168317.0 170
  85.000 49505.0 50
  89.100 29703.0 30
  93.300 44554.5 45
  95.100 89109.0 90
  96.800 49505.0 50
  99.100 79208.0 80
  100.000 990100.0 999
  100.900 29703.0 30
  104.900 193069.5 195
  107.100 64356.5 65
  108.100 54455.5 55
  109.400 74257.5 75
  109.800 9901.0 10
  112.300 49505.0 50
  113.500 19802.0 20
  116.800 49505.0 50
  119.200 29703.0 30
  119.700 24752.5 25
  121.000 212871.5 215
  123.100 94059.5 95
  124.100 29703.0 30
  130.000 39604.0 40
  131.000 49505.0 50
  135.300 19802.0 20
  139.100 49505.0 50
  142.000 49505.0 50
  142.900 14851.5 15
  149.100 34653.5 35
  151.100 74257.5 75
  151.300 79208.0 80
  153.100 59406.0 60
  154.200 24752.5 25
  161.200 64356.5 65
  166.000 34653.5 35
  167.100 64356.5 65
  169.000 29703.0 30
  175.400 24752.5 25
  183.200 24752.5 25
  195.800 39604.0 40
  197.200 153465.5 155
  198.000 39604.0 40
  204.200 44554.5 45
  205.500 44554.5 45
  207.300 19802.0 20
  208.500 24752.5 25
  220.400 19802.0 20
  231.000 14851.5 15
  232.200 14851.5 15
  248.000 59406.0 60
  277.700 54455.5 55
//