ACCESSION: MSBNK-Keio_Univ-KO002068
RECORD_TITLE: N-Acetylneuraminic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-03di-1194000000-962b2f41a66d3497bb2c
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  73.900 19802.0 14
  88.100 277228.0 201
  104.100 19802.0 14
  121.000 69307.0 50
  127.900 29703.0 22
  152.100 79208.0 57
  154.300 9901.0 7
  169.700 39604.0 29
  177.800 24752.5 18
  185.400 24752.5 18
  199.200 94059.5 68
  206.200 113861.5 83
  211.100 49505.0 36
  212.200 123762.5 90
  220.600 19802.0 14
  228.000 39604.0 29
  234.300 99010.0 72
  250.200 207921.0 151
  261.100 445545.0 323
  274.700 212871.5 155
  275.400 79208.0 57
  278.500 341584.5 248
  292.200 267327.0 194
  293.400 549505.5 399
  310.500 1376239.0 999
//