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MassBank Record: KO001749

Quinic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO001749
RECORD_TITLE: Quinic 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 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 50 V

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

PK$SPLASH: splash10-052u-9000000000-5c646e8536109d641d46
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  41.200 287129.0 69
  43.200 1024753.5 246
  45.100 1603962.0 386
  53.000 103960.5 25
  55.100 509901.5 123
  57.400 792080.0 191
  58.100 94059.5 23
  59.000 1658417.5 399
  65.200 153465.5 37
  67.400 569307.5 137
  68.900 519802.5 125
  70.300 143564.5 35
  71.000 425743.0 102
  73.100 212871.5 51
  79.100 24752.5 6
  80.900 272277.5 65
  81.200 396040.0 95
  83.100 178218.0 43
  85.300 4153469.5 999
  87.100 628713.5 151
  93.100 3247528.0 781
  96.900 227723.0 55
  99.000 39604.0 10
  107.800 554456.0 133
  109.400 336634.0 81
  111.000 34653.5 8
//

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