ACCESSION: MSBNK-Keio_Univ-KO002072
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: N-Acetylneuraminic acid
CH$NAME: Neu5Ac
CH$NAME: 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 310
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0abc-9800000000-67a11c139b1044b3932b
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.200 64356.5 448
  69.400 19802.0 138
  81.200 44554.5 310
  83.800 39604.0 276
  84.500 54455.5 379
  91.900 143564.5 999
  92.900 29703.0 207
  93.200 14851.5 103
  95.700 54455.5 379
  98.100 29703.0 207
  99.800 14851.5 103
  104.100 69307.0 482
  105.400 39604.0 276
  106.200 103960.5 723
  107.900 108911.0 758
  120.800 44554.5 310
  121.100 94059.5 655
  135.900 24752.5 172
//