ACCESSION: MSBNK-Keio_Univ-KO000037
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-000i-9000000000-94077344f1a2732e6e52
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  41.200 84158.5 3
  43.200 950496.0 32
  54.900 24752.5 1
  56.400 128713.0 4
  58.100 123762.5 4
  59.200 3034656.5 101
  59.900 321782.5 11
  71.000 613862.0 20
  82.200 103960.5 3
  82.500 89109.0 3
  84.100 212871.5 7
  87.300 30059436.0 999
  89.000 242574.5 8
  91.400 29703.0 1
  91.900 29703.0 1
  92.900 108911.0 4
  95.800 34653.5 1
  98.100 8955454.5 298
  100.100 925743.5 31
  100.500 158416.0 5
  107.000 59406.0 2
  108.200 138614.0 5
  110.300 89109.0 3
  119.300 123762.5 4
  126.000 321782.5 11
  150.500 19802.0 1
  155.300 59406.0 2
  168.000 178218.0 6
  170.200 470297.5 16
  210.100 44554.5 1
  247.900 79208.0 3
//