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
//