ACCESSION: MSBNK-Keio_Univ-KO002071
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: 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 40 V

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

PK$SPLASH: splash10-0ab9-4900000000-7ce5a6e12e981e1fd5cb
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  43.300 19802.0 51
  44.700 29703.0 76
  60.100 64356.5 164
  60.900 9901.0 25
  62.900 19802.0 51
  68.900 44554.5 114
  73.900 84158.5 215
  79.400 39604.0 101
  80.900 69307.0 177
  83.300 19802.0 51
  83.900 113861.5 291
  86.900 9901.0 25
  92.100 123762.5 316
  95.800 49505.0 126
  96.700 24752.5 63
  101.100 99010.0 253
  103.300 14851.5 38
  104.100 99010.0 253
  105.300 89109.0 228
  106.100 207921.0 531
  107.900 198020.0 506
  110.000 49505.0 126
  112.000 44554.5 114
  120.200 89109.0 228
  120.900 391089.5 999
  123.400 39604.0 101
  125.200 59406.0 152
  130.500 19802.0 51
  135.300 34653.5 89
  137.000 44554.5 114
  138.100 29703.0 76
  150.300 19802.0 51
  152.300 24752.5 63
  155.800 29703.0 76
  166.200 14851.5 38
  178.300 24752.5 63
  261.000 158416.0 405
//