ACCESSION: MSBNK-AAFC-AC000804
RECORD_TITLE: Redoxcitrinin; 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 verrucosum

CH$NAME: Redoxcitrinin
CH$NAME: 2,4-Dihydroxy-3,5-dimethyl-6-[(2S)-3-oxo-2-butanyl]benzaldehyde
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₃H₁₆O₄
CH$EXACT_MASS: 236.10486
CH$SMILES: Cc1c(c(c(c(c1O)C)O)C=O)[C@H](C)C(=O)C
CH$IUPAC: InChI=1S/C13H16O4/c1-6(9(4)15)11-7(2)12(16)8(3)13(17)10(11)5-14/h5-6,16-17H,1-4H3/t6-/m1/s1
CH$LINK: INCHIKEY CBUOBMSAFIYYEJ-ZCFIWIBFSA-N
CH$LINK: CHEMSPIDER 27023177
CH$LINK: PUBCHEM CID:137628353

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$CHROMATOGRAPHY: RETENTION_TIME 3.31
AC$CHROMATOGRAPHY: NAPS_RTI 1025
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 165.0906
MS$FOCUSED_ION: PRECURSOR_M/Z 235.0981
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$SPLASH: splash10-014r-0960000000-5c45fd0783275cabc8c1
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  165.0906 C10H13O2- -9.11
  191.07 C11H11O3- -7.13
  193.0858 C11H13O3- -6.29
  217.0859 C13H13O3- -5.13
  233.0809 C13H13O4- -4.39
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  109.0642 1213197.375 56
  149.0957 950854.375 43
  151.0749 2853156.75 133
  165.0921 21268206.0 999
  191.0714 1694413.625 78
  191.1065 1303420.25 60
  193.087 6445858.5 302
  207.1016 5834239.0 273
  217.087 1379589.0 63
  233.0819 1269451.25 58
  235.0966 15623367.0 733
//