MassBank Record: AC000846



 Ctrinin hydrate; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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