MassBank Record: AC000429

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Citrinin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000429
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
COMMENT: CONFIDENCE

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 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$CHROMATOGRAPHY: RETENTION_TIME 2.32
AC$CHROMATOGRAPHY: NAPS_RTI 513
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 175.0379
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0774
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$SPLASH: splash10-004i-0920000000-272f80db680830b72071
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  203.0695 C12H11O3- -9.17
  231.0644 C13H11O4- -8.1
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  68.9963 268285.9375 64
  77.0376 185071.25 44
  79.0169 232645.328125 56
  105.0325 724707.25 177
  105.0689 230606.6875 55
  120.0559 288811.90625 69
  131.048 139157.765625 33
  133.0638 177858.375 42
  133.1001 288509.8125 69
  135.043 271972.0625 65
  135.0793 1234866.0 302
  137.095 245265.546875 59
  145.0638 137435.21875 32
  146.0721 155569.59375 37
  148.0509 325259.0 78
  149.0589 187174.421875 45
  159.0792 261809.796875 63
  161.0588 220646.484375 53
  161.095 1701440.25 417
  162.0665 228434.890625 55
  175.0379 4068113.75 999
  175.0741 153952.0 36
  177.09 3715915.5 912
  187.0744 226665.671875 54
  189.0536 545638.5625 133
  190.0614 223140.046875 53
  203.0714 171092.25 41
  205.085 2937062.25 720
  231.0663 435005.5625 105
//