MassBank Record: MSBNK-Keio_Univ-KO001747
ACCESSION: MSBNK-Keio_Univ-KO001747
RECORD_TITLE: Quinic acid; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 191
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000l-9500000000-d9a88a77eeda37373daa
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
43.100 183168.5 7
45.000 1569308.5 63
54.900 74257.5 3
57.000 341584.5 14
59.100 2420794.5 98
60.900 39604.0 2
63.700 24752.5 1
66.900 613862.0 25
69.300 534654.0 22
70.700 1138615.0 46
72.700 935644.5 38
80.900 1188120.0 48
83.300 1460397.5 59
85.100 24712896.0 999
87.300 4282182.5 173
93.000 8603969.0 348
96.300 113861.5 5
97.000 1217823.0 49
99.000 1633665.0 66
100.800 292079.5 12
107.700 287129.0 12
109.300 2376240.0 96
111.400 2663369.0 108
113.300 366337.0 15
115.300 84158.5 3
117.000 29703.0 1
124.600 19802.0 1
127.000 4945549.5 200
129.200 316832.0 13
137.200 485149.0 20
143.100 113861.5 5
144.100 59406.0 2
145.200 202970.5 8
152.900 183168.5 7
154.800 267327.0 11
170.800 990100.0 40
173.400 569307.5 23
190.500 59406.0 2
191.300 15415857.0 623
//