MassBank Record: AC000138



 Frequentin; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000138
RECORD_TITLE: Frequentin; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$SPLASH: splash10-03di-2900000000-b36e6b3fd94c3cf34511 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 81.0702 C6H9+ 3.85 83.0494 C5H7O1+ 3.06 95.0857 C7H11+ 1.68 97.0284 C5H5O2+ -0.04 105.0699 C8H9+ 0.11 107.0854 C8H11+ -1.31 109.1011 C8H13+ -0.84 111.0439 C6H7O2+ -1.4 119.0853 C9H11+ -2.02 121.1009 C9H13+ -2.41 133.0643 C9H9O1+ -3.74 133.1006 C10H13+ -4.45 139.0384 C7H7O3+ -4.07 147.0797 C10H11O1+ -5.1 147.1162 C11H15+ -4.38 149.0955 C10H13O1+ -4.04 157.0489 C7H9O4+ -4.0 161.1317 C12H17+ -4.94 179.1059 C11H15O2+ -4.27 189.1264 C13H17O1+ -5.32 207.137 C13H19O2+ -4.67 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 81.0699 72929.5 34 83.0491 259774.203125 125 95.0855 91075.8984375 43 97.0284 571945.3125 277 105.0699 83897.90625 39 107.0855 97531.1328125 46 109.1012 68904.9921875 32 111.0441 2052881.375 999 119.0855 119306.828125 57 121.1012 123967.15625 59 133.0648 157178.53125 75 133.1012 104432.3046875 49 139.039 479762.09375 232 147.0804 81369.9375 38 147.1168 97989.0 46 149.0961 90768.8125 43 157.0495 669695.375 325 161.1325 80325.09375 38 179.1067 71391.9453125 33 189.1274 81054.625 38 207.138 67540.3046875 31 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)