MassBank Record: MSBNK-Keio_Univ-KO003013
ACCESSION: MSBNK-Keio_Univ-KO003013
RECORD_TITLE: N-Glycolylneuraminic acid; LC-ESI-QQ; MS2; CE:50 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 G062
CH$NAME: N-Glycolylneuraminate
CH$NAME: N-Glycoloyl-neuraminate
CH$NAME: NeuNGc
CH$NAME: N-Glycolylneuraminic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H19NO10
CH$EXACT_MASS: 325.10090
CH$SMILES: OCC(=O)N[C@H]([C@@H](O)1)[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(O)=O)C1
CH$IUPAC: InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1
CH$LINK: KEGG
C03410
CH$LINK: PUBCHEM
SID:6239
CH$LINK: INCHIKEY
FDJKUWYYUZCUJX-AJKRCSPLSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05ur-9400000000-c917e53bf830d240ad13
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
55.100 74257.5 394
57.300 29703.0 158
67.000 94059.5 500
68.800 69307.0 368
72.800 44554.5 237
79.200 69307.0 368
83.000 188119.0 999
85.000 34653.5 184
92.400 19802.0 105
93.100 34653.5 184
95.100 39604.0 210
100.000 84158.5 447
102.900 14851.5 79
105.300 84158.5 447
109.900 14851.5 79
120.100 19802.0 105
120.900 64356.5 342
188.000 29703.0 158
//
system version 2.2.8-SNAPSHOT