ACCESSION: MSBNK-AAFC-AC000843
RECORD_TITLE: Ctrinin hydrate; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 267.0868
MS$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$SPLASH: splash10-014i-0090000000-721c0286b8029fc408b1
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  223.0601 C11H11O5- -4.85
  249.0761 C13H13O5- -2.95
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  223.0612 918797.8125 60
  249.0768 2628071.75 175
  267.0868 14889818.0 999
//