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MassBank Record: KO000036

N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000036
RECORD_TITLE: N-Acetylneuraminic 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 A018

CH$NAME: N-Acetylneuraminate
CH$NAME: 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid
CH$NAME: N-Acetylneuraminic acid
CH$NAME: Neu5Ac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H19NO9
CH$EXACT_MASS: 309.10598
CH$SMILES: OCC(O)C(O)C([H])(O1)C(NC(C)=O)C(O)CC(O)(C(O)=O)1
CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1
CH$LINK: CAS 131-48-6
CH$LINK: CHEBI 17012
CH$LINK: KEGG C00270
CH$LINK: NIKKAJI J10.009I
CH$LINK: PUBCHEM SID:3568
CH$LINK: INCHIKEY SQVRNKJHWKZAKO-LUWBGTNYSA-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$FOCUSED_ION: PRECURSOR_M/Z 308
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9100000000-efc72ba995a0eaba2ca7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  43.200 227723.0 5
  59.000 3396043.0 71
  60.300 400990.5 8
  71.200 118812.0 3
  72.200 19802.0 1
  82.700 39604.0 1
  83.100 103960.5 2
  84.300 64356.5 1
  85.000 34653.5 1
  87.100 47450542.5 999
  89.200 569307.5 12
  92.700 84158.5 2
  96.400 39604.0 1
  98.100 9599019.5 202
  100.000 1321783.5 28
  100.800 544555.0 11
  107.700 29703.0 1
  108.600 19802.0 1
  109.900 54455.5 1
  110.500 14851.5 1
  119.000 1405942.0 30
  125.900 1336635.0 28
  137.900 14851.5 1
  142.200 183168.5 4
  152.900 24752.5 1
  155.200 44554.5 1
  159.500 14851.5 1
  167.800 227723.0 5
  170.300 6599016.5 139
  210.000 59406.0 1
  220.500 14851.5 1
  226.300 74257.5 2
  226.500 14851.5 1
  231.100 14851.5 1
  247.600 118812.0 3
  248.200 638614.5 13
//

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