ACCESSION: MSBNK-AAFC-AC000805
RECORD_TITLE: Redoxcitrinin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.31
AC$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$SPLASH: splash10-014i-0900000000-9ab4a501e52c3f8cca50
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  147.0802 C10H11O1- -9.12
  165.0906 C10H13O2- -9.11
  174.0673 C11H10O2- -7.62
  189.0908 C12H13O2- -6.9
  191.07 C11H11O3- -7.13
  193.0857 C11H13O3- -6.81
  202.0623 C12H10O3- -6.12
  217.0857 C13H13O3- -6.05
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  109.0642 4290892.5 184
  147.0815 957768.0625 40
  149.0954 762516.875 31
  150.0671 2217671.0 94
  151.0749 2165256.0 92
  165.0921 23183802.0 999
  174.0686 1399255.875 59
  189.0921 742164.75 31
  191.0714 3845803.75 164
  193.087 2996811.0 128
  202.0635 748632.3125 31
  207.1015 1512719.5 64
  217.087 993549.3125 41
  235.0966 1227638.125 51
//