MassBank Record: AC000137



 Frequentin; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000137
RECORD_TITLE: Frequentin; LC-ESI-ITFT; MS2; CE=30; 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
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$SMILES: CCC/C=C/C=C/C1CC(C(C(=O)C1C=O)O)O CH$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+ CH$LINK INCHIKEY: MHZVWXOKIRZLCJ-YTXTXJHMSA-N CH$LINK: CAS 29119-03-7 CH$LINK: PUBCHEM CID:6036812 CH$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: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.47 AC$CHROMATOGRAPHY: NAPS_RTI 997 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: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-08fr-1900000000-8fc9ca7800726607a957 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 81.0703 C6H9+ 5.08 83.0494 C5H7O1+ 3.06 93.0699 C7H9+ 0.13 95.0856 C7H11+ 0.63 97.0285 C5H5O2+ 0.99 97.1012 C7H13+ 0.08 105.0698 C8H9+ -0.84 107.0491 C7H7O1+ -0.43 107.0855 C8H11+ -0.37 109.0647 C7H9O1+ -0.9 109.1011 C8H13+ -0.84 111.0439 C6H7O2+ -1.4 119.0853 C9H11+ -2.02 121.1009 C9H13+ -2.41 123.1164 C9H15+ -3.61 133.0642 C9H9O1+ -4.49 133.1007 C10H13+ -3.7 139.0384 C7H7O3+ -4.07 147.0797 C10H11O1+ -5.1 147.1162 C11H15+ -4.38 149.0954 C10H13O1+ -4.71 151.075 C9H11O2+ -2.38 157.0488 C7H9O4+ -4.64 161.1317 C12H17+ -4.94 163.1109 C11H15O1+ -5.24 175.1474 C13H19+ -4.27 179.1058 C11H15O2+ -4.82 189.1265 C13H17O1+ -4.79 193.1216 C12H17O2+ -3.71 207.1371 C13H19O2+ -4.19 217.1214 C14H17O2+ -4.22 235.168 253.1423 C14H21O4+ -4.5 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 81.0699 51920.02734375 32 83.0491 145228.9375 93 93.0699 56525.48828125 35 95.0855 86336.8359375 55 97.0284 442003.25 287 97.1012 55961.8203125 35 105.0699 55125.58984375 34 107.0491 61593.390625 39 107.0855 72269.3203125 46 109.0648 56155.71875 35 109.1012 51944.34765625 32 111.0441 1532263.25 999 119.0855 88328.2265625 56 121.1012 127103.359375 81 123.1168 66897.1171875 42 133.0648 146486.21875 94 133.1012 88743.828125 56 139.039 504963.28125 328 147.0804 71372.09375 45 147.1168 92005.96875 59 149.0961 87145.1796875 55 151.0754 52858.87109375 33 157.0495 1016868.25 662 161.1325 96287.71875 61 163.1118 53324.359375 33 175.1481 63592.03515625 40 179.1067 87606.65625 56 189.1274 110158.7265625 70 193.1223 71617.9140625 45 207.138 113176.328125 72 217.1223 72733.125 46 235.168 51447.41796875 32 253.1434 63427.31640625 40 //