ACCESSION: MSBNK-AAFC-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
//