MassBank Record: MSBNK-Keio_Univ-KO001748
ACCESSION: MSBNK-Keio_Univ-KO001748
RECORD_TITLE: Quinic 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 Q004
CH$NAME: Quinate
CH$NAME: L-Quinate
CH$NAME: L-Quinic acid
CH$NAME: Chinic acid
CH$NAME: Kinic acid
CH$NAME: Quinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12O6
CH$EXACT_MASS: 192.06339
CH$SMILES: OC(=O)[C@@](O)(C1)C[C@@H](O)[C@H](O)[C@H](O)1
CH$IUPAC: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
CH$LINK: CHEBI
17521
CH$LINK: KEGG
C00296
CH$LINK: PUBCHEM
SID:3590
CH$LINK: INCHIKEY
AAWZDTNXLSGCEK-WYWMIBKRSA-N
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 191
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9000000000-844a1e273b03aaf7edaa
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
41.100 123762.5 8
43.300 712872.0 47
45.200 2351487.5 155
53.000 113861.5 8
55.200 415842.0 27
57.100 757426.5 50
57.500 128713.0 8
59.200 3133666.5 207
64.300 34653.5 2
67.100 801981.0 53
69.100 920793.0 61
70.900 990100.0 65
73.100 658416.5 43
79.000 39604.0 3
79.800 39604.0 3
81.000 1415843.0 93
83.200 861387.0 57
84.400 178218.0 12
85.200 15153480.5 999
87.100 2074259.5 137
93.100 6188125.0 408
95.900 49505.0 3
97.000 772278.0 51
98.900 480198.5 32
101.000 118812.0 8
107.900 712872.0 47
108.900 1252476.5 83
111.100 460396.5 30
113.200 64356.5 4
126.700 554456.0 37
129.100 44554.5 3
136.900 89109.0 6
145.200 59406.0 4
171.000 59406.0 4
173.200 39604.0 3
191.200 420792.5 28
//