MassBank Record: AC000139



 Frequentin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000139
RECORD_TITLE: Frequentin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, J. David Miller, 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 isolated standard

CH$NAME: Frequentin CH$NAME: Frequentine CH$NAME: 6-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C14H20O4 CH$EXACT_MASS: 252.13616 CH$SMILES: CCC/C=C/C=C/[C@@H]1C[C@H]([C@H](C(=O)[C@H]1C=O)O)O CH$IUPAC: InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10-,11+,12-,14-/m1/s1 CH$LINK: INCHIKEY MHZVWXOKIRZLCJ-XZQMCIKJSA-N CH$LINK: CAS 29119-03-7 CH$LINK: PUBCHEM CID:23748522 CH$LINK: CHEMSPIDER 4574406
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.68 AC$CHROMATOGRAPHY: NAPS_RTI 1236 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 111.0439 MS$FOCUSED_ION: PRECURSOR_M/Z 253.1429 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$SPLASH: splash10-03di-3900000000-985629fe6fac69cda91f PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 67.0547 C5H7+ 6.92 81.0703 C6H9+ 5.08 83.0494 C5H7O1+ 3.06 93.07 C7H9+ 1.2 95.0856 C7H11+ 0.63 97.0285 C5H5O2+ 0.99 105.0699 C8H9+ 0.11 107.0491 C7H7O1+ -0.43 107.0855 C8H11+ -0.37 109.0648 C7H9O1+ 0.02 109.1011 C8H13+ -0.84 111.0439 C6H7O2+ -1.4 119.0852 C9H11+ -2.86 121.1009 C9H13+ -2.41 133.0643 C9H9O1+ -3.74 133.1007 C10H13+ -3.7 139.0384 C7H7O3+ -4.07 147.1162 C11H15+ -4.38 157.0489 C7H9O4+ -4.0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 67.0542 70165.546875 37 81.0699 72402.96875 38 83.0491 323247.0 175 93.0699 70532.0 37 95.0855 87601.1953125 46 97.0284 490236.78125 267 105.0699 74490.6484375 39 107.0491 70915.9765625 37 107.0855 88670.6171875 47 109.0648 58721.203125 31 109.1012 65275.515625 34 111.0441 1827089.0 999 119.0855 111205.1875 59 121.1012 120892.9140625 65 133.0648 119679.484375 64 133.1012 83965.5859375 44 139.039 288861.21875 157 147.1168 68706.4140625 36 157.0495 277771.375 151 //

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