ACCESSION: MSBNK-AAFC-AC000846
RECORD_TITLE: Ctrinin hydrate; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H]-
DATE: 2017.07.07
AUTHORS: Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium improvisum, Penicillium verrucosum

CH$NAME: Ctrinin hydrate
CH$NAME: (1S,3R,4S)-1,6,8-trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₃H₁₆O₆
CH$EXACT_MASS: 268.09468
CH$SMILES: C[C@@H]1[C@H](O[C@@H](C2=C1C(=C(C(=C2O)C(=O)O)O)C)O)C
CH$IUPAC: InChI=1S/C13H16O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,13-15,18H,1-3H3,(H,16,17)/t4-,6-,13+/m1/s1
CH$LINK: INCHIKEY MBTAFMZUDOUGPS-CGKQSRJASA-N
CH$LINK: CAS 157643-56-6
CH$LINK: PUBCHEM CID:190886
CH$LINK: CHEMSPIDER 165782
CH$LINK: KNAPSACK C00016654
CH$LINK: COMPTOX DTXSID80166299

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 3.43
AC$CHROMATOGRAPHY: NAPS_RTI 1100
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 205.0858
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0879
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0a6r-0970000000-de19e5b77211fb1b929e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  146.0363 C9H6O2- -7.0
  161.0594 C10H9O2- -8.69
  161.0956 C11H13O1- -9.89
  175.0388 C10H7O3- -7.19
  177.0546 C10H9O3- -6.27
  177.0907 C11H13O2- -7.93
  179.07 C10H11O3- -7.61
  187.0391 C11H7O3- -5.12
  190.0621 C11H10O3- -7.56
  203.0706 C12H11O3- -3.75
  205.0497 C11H9O4- -4.49
  205.0858 C12H13O3- -5.92
  223.0603 C11H11O5- -3.95
  231.0654 C13H11O4- -3.77
  249.0761 C13H13O5- -2.95
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  105.0329 244895.328125 69
  109.064 149232.375 41
  133.0645 255756.21875 72
  135.0436 699041.1875 199
  135.0799 342546.78125 97
  137.059 117972.3125 32
  146.0373 116537.171875 32
  149.0593 197507.8125 55
  151.0749 834561.4375 238
  161.0608 1227461.125 351
  161.0972 696031.8125 198
  175.0401 529459.8125 150
  177.0557 607388.6875 173
  177.0921 1527925.25 437
  179.0714 1219243.5 348
  187.0401 169123.484375 47
  190.0635 117019.84375 32
  203.0714 185317.265625 52
  205.0506 1760416.625 504
  205.087 3484144.25 999
  223.0612 565481.875 161
  231.0663 397335.28125 113
  249.0768 1403469.0 401
//