ACCESSION: MSBNK-AAFC-AC000434
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5

CH$NAME: Citrinin
CH$NAME: Antimycin
CH$NAME: (3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₃H₁₄O₅
CH$EXACT_MASS: 250.08411
CH$SMILES: C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C
CH$IUPAC: InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1
CH$LINK: INCHIKEY CBGDIJWINPWWJW-IYSWYEEDSA-N
CH$LINK: CAS 518-75-2
CH$LINK: PUBCHEM CID:54680783
CH$LINK: CHEMSPIDER 10222475
CH$LINK: KNAPSACK C00029979

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 2.32
AC$CHROMATOGRAPHY: NAPS_RTI 513
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 233.0818
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0908
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$SPLASH: splash10-001i-0290000000-e4d6c64ac264d669e1b8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0551 C7H7+ 9.49
  119.0864 C9H11+ 7.22
  131.0863 C10H11+ 5.8
  135.0813 C9H11O1+ 6.29
  147.0811 C10H11O1+ 4.42
  191.0711 C11H11O3+ 4.34
  195.0295 C9H7O5+ 3.66
  203.035 C11H7O4+ 5.54
  205.0867 C12H13O3+ 3.79
  209.0822 C11H13O4+ 6.54
  215.0717 C13H11O3+ 6.65
  218.0579 C12H10O4+ 2.5
  233.0818 C13H13O4+ 4.15
  251.0928 C13H15O5+ 5.6
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0542 1354362.125 64
  95.0865 1200687.375 56
  107.0503 1093771.25 51
  119.0855 2450668.5 116
  131.0855 1181678.0 55
  135.0804 673414.125 31
  147.0804 2846454.25 135
  191.0703 2618007.5 124
  195.0288 1142389.625 53
  203.0339 2581689.0 123
  205.0859 7483134.5 358
  209.0808 2135725.25 101
  215.0703 2482085.75 118
  218.0574 1745197.5 82
  233.0808 20791006.0 999
  251.0914 4837354.5 231
//