ACCESSION: MSBNK-Keio_Univ-KO002070
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-074i-1920000000-cdbb9fd9b7a7dcb22a8d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  60.000 49505.0 99
  74.000 148515.0 297
  80.900 29703.0 59
  84.000 69307.0 138
  91.800 49505.0 99
  94.000 24752.5 49
  97.600 19802.0 40
  100.300 19802.0 40
  101.200 188119.0 376
  103.300 49505.0 99
  105.000 39604.0 79
  105.900 277228.0 554
  108.000 79208.0 158
  108.900 49505.0 99
  112.400 89109.0 178
  121.000 500000.5 999
  123.500 19802.0 40
  125.300 44554.5 89
  130.000 99010.0 198
  133.800 34653.5 69
  135.300 34653.5 69
  136.300 123762.5 247
  137.200 39604.0 79
  138.300 44554.5 89
  140.200 54455.5 109
  142.500 14851.5 30
  148.800 34653.5 69
  149.900 39604.0 79
  151.200 94059.5 188
  152.300 64356.5 129
  153.700 54455.5 109
  155.300 44554.5 89
  156.200 148515.0 297
  156.800 29703.0 59
  166.400 54455.5 109
  167.400 138614.0 277
  167.800 14851.5 30
  172.100 54455.5 109
  179.000 173267.5 346
  185.700 24752.5 49
  196.500 84158.5 168
  197.100 202970.5 406
  200.300 59406.0 119
  214.400 118812.0 237
  232.100 54455.5 109
  248.500 9901.0 20
  261.100 460396.5 920
//