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MassBank Record: KO001748

Quinic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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