ACCESSION: MSBNK-Keio_Univ-KO000038
RECORD_TITLE: N-Acetylneuraminic 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 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 50 V

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

PK$SPLASH: splash10-000i-9000000000-fac84cfd1f6349665e4c
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  41.200 163366.5 13
  42.300 39604.0 3
  43.200 965347.5 78
  53.800 74257.5 6
  55.600 54455.5 4
  56.200 207921.0 17
  57.900 237624.0 19
  59.200 1960398.0 159
  59.900 212871.5 17
  71.200 722773.0 59
  82.000 183168.5 15
  82.900 34653.5 3
  84.200 108911.0 9
  87.300 12306943.0 999
  92.100 44554.5 4
  98.100 3153468.5 256
  100.300 490099.5 40
  101.200 54455.5 4
  106.800 113861.5 9
  107.900 158416.0 13
  110.000 54455.5 4
  150.100 9901.0 1
  167.900 84158.5 7
  248.000 24752.5 2
//