ACCESSION: MSBNK-Keio_Univ-KO000034
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 308
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0009000000-cf3e28d6a72c1b21b9cb
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  59.000 2168319.0 21
  59.900 227723.0 2
  87.100 5663372.0 55
  92.900 54455.5 1
  96.700 14851.5 1
  100.300 19802.0 1
  117.100 24752.5 1
  119.000 1143565.5 11
  142.300 44554.5 1
  159.800 128713.0 1
  170.100 2069309.0 20
  196.900 54455.5 1
  201.800 74257.5 1
  210.300 59406.0 1
  220.400 2693072.0 26
  226.100 158416.0 2
  230.500 29703.0 1
  247.500 207921.0 2
  248.100 1178219.0 11
  263.900 64356.5 1
  271.900 24752.5 1
  276.000 29703.0 1
  285.800 34653.5 1
  290.200 2866339.5 28
  308.000 23009924.0 224
  308.300 102792182.0 999
//