ACCESSION: MSBNK-Keio_Univ-KO000035
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-9500000000-348de8ddb9358ee5d636
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  59.000 3599013.5 73
  60.200 643565.0 13
  83.100 34653.5 1
  87.100 49277277.0 999
  89.100 321782.5 7
  92.800 84158.5 2
  98.200 1282179.5 26
  100.200 752476.0 15
  100.900 529703.5 11
  110.400 99010.0 2
  117.100 49505.0 1
  119.000 8123770.5 165
  126.200 460396.5 9
  140.400 14851.5 1
  142.100 544555.0 11
  149.900 19802.0 1
  151.700 54455.5 1
  159.900 539604.5 11
  168.000 74257.5 2
  169.500 133663.5 3
  170.100 19806950.5 402
  193.900 29703.0 1
  202.400 168317.0 3
  209.600 89109.0 2
  216.100 29703.0 1
  220.300 1272278.5 26
  224.500 19802.0 1
  226.100 415842.0 8
  230.000 34653.5 1
  247.500 193069.5 4
  248.400 1064357.5 22
  250.200 24752.5 1
  264.000 19802.0 1
  290.100 1014852.5 21
  308.500 4975252.5 101
//