ACCESSION: MSBNK-Keio_Univ-KO001746
RECORD_TITLE: Quinic 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 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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 191
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0900000000-d2ce95c3b5d8693983f3
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  44.900 103960.5 1
  56.800 19802.0 1
  59.000 272277.5 2
  60.800 14851.5 1
  64.600 19802.0 1
  67.100 59406.0 1
  68.800 24752.5 1
  71.000 331683.5 2
  72.800 79208.0 1
  81.300 74257.5 1
  83.100 99010.0 1
  85.200 6856442.5 48
  87.100 1643566.0 11
  93.300 2227725.0 16
  95.300 44554.5 1
  96.900 519802.5 4
  99.000 282178.5 2
  101.200 54455.5 1
  109.000 366337.0 3
  111.000 1386140.0 10
  113.500 103960.5 1
  115.000 54455.5 1
  116.800 14851.5 1
  117.700 29703.0 1
  118.800 44554.5 1
  126.800 3841588.0 27
  127.800 14851.5 1
  129.100 202970.5 1
  131.200 19802.0 1
  137.200 153465.5 1
  142.900 183168.5 1
  145.000 445545.0 3
  145.800 34653.5 1
  147.100 69307.0 1
  152.900 113861.5 1
  155.300 232673.5 2
  157.500 19802.0 1
  170.800 876238.5 6
  172.900 386139.0 3
  173.100 1019803.0 7
  189.100 74257.5 1
  190.000 34653.5 1
  191.200 142777370.5 999
//