ACCESSION: MSBNK-Keio_Univ-KO002069
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: 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 20 V

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

PK$SPLASH: splash10-0229-1590000000-2e2696f17d6f8ff81e6a
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  73.600 29703.0 45
  73.900 103960.5 157
  88.100 148515.0 224
  98.800 29703.0 45
  101.100 193069.5 291
  102.700 19802.0 30
  106.000 148515.0 224
  111.900 54455.5 82
  116.800 44554.5 67
  120.300 44554.5 67
  120.800 99010.0 149
  123.100 34653.5 52
  135.300 14851.5 22
  148.900 29703.0 45
  152.000 99010.0 149
  153.600 9901.0 15
  154.900 19802.0 30
  163.300 39604.0 60
  166.200 49505.0 75
  167.300 178218.0 268
  175.400 39604.0 60
  178.300 34653.5 52
  179.200 99010.0 149
  186.200 29703.0 45
  196.900 44554.5 67
  197.500 133663.5 201
  199.000 69307.0 104
  200.300 24752.5 37
  211.200 59406.0 89
  212.000 59406.0 89
  214.000 84158.5 127
  215.100 89109.0 134
  232.300 74257.5 112
  233.300 19802.0 30
  234.300 103960.5 157
  238.000 19802.0 30
  250.000 59406.0 89
  251.800 14851.5 22
  256.400 94059.5 142
  261.200 663367.0 999
  274.500 633664.0 954
  275.700 29703.0 45
  292.500 103960.5 157
  293.500 277228.0 417
//