MassBank Record: AC000845



 Ctrinin hydrate; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000845
RECORD_TITLE: Ctrinin hydrate; LC-ESI-ITFT; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 249.0761 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: splash10-052b-0190000000-cf1bf0fc6968b58ef0e1 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 161.0594 C10H9O2- -8.69 177.0548 C10H9O3- -5.14 177.0906 C11H13O2- -8.49 179.07 C10H11O3- -7.61 205.0496 C11H9O4- -4.97 205.0858 C12H13O3- -5.92 221.0806 C12H13O4- -5.99 223.0602 C11H11O5- -4.4 231.0655 C13H11O4- -3.34 249.0761 C13H13O5- -2.95 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 151.0749 324885.0625 52 161.0608 300871.5 48 177.0557 201007.609375 31 177.0921 533945.0625 86 179.0714 1678245.375 274 205.0506 1598890.75 261 205.087 3209082.0 525 221.0819 277728.90625 44 223.0612 2300414.0 376 231.0663 368899.8125 59 249.0768 6097490.5 999 267.0868 1647164.75 269 //

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