MassBank Record: AC000135



 Frequentin; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000135
RECORD_TITLE: Frequentin; LC-ESI-ITFT; MS2; CE=10; 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 10 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$FOCUSED_ION: BASE_PEAK 157.0488 MS$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: splash10-0a4i-0930000000-db5a5b88cb816c2de11e PK$ANNOTATION: m/z tentative_formula mass error(ppm) 83.0494 C5H7O1+ 3.06 95.0856 C7H11+ 0.63 97.0284 C5H5O2+ -0.04 97.1012 C7H13+ 0.08 111.0439 C6H7O2+ -1.4 121.101 C9H13+ -1.59 123.1165 C9H15+ -2.79 133.0643 C9H9O1+ -3.74 133.1008 C10H13+ -2.95 139.0384 C7H7O3+ -4.07 147.1162 C11H15+ -4.38 149.0953 C10H13O1+ -5.38 157.0488 C7H9O4+ -4.64 161.1317 C12H17+ -4.94 171.116 C13H15+ -4.93 175.1471 C13H19+ -5.98 177.09 C11H13O2+ -5.71 179.106 C11H15O2+ -3.71 179.1421 C12H19O1+ -5.35 189.1265 C13H17O1+ -4.79 193.1216 C12H17O2+ -3.71 207.1371 C13H19O2+ -4.19 217.1214 C14H17O2+ -4.22 217.1563 235.1316 C14H19O3+ -5.44 235.1681 253.1422 C14H21O4+ -4.9 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 83.0491 53320.734375 31 95.0855 53762.84375 31 97.0284 144802.8125 87 97.1012 97569.75 58 111.0441 571173.875 347 121.1012 60954.7734375 36 123.1168 54292.34375 32 133.0648 114241.5390625 68 133.1012 56997.47265625 33 139.039 357709.6875 216 147.1168 64978.2578125 38 149.0961 59911.0546875 35 157.0495 1641053.375 999 161.1325 104094.7578125 62 171.1168 61550.1875 36 175.1481 53398.84765625 31 177.091 67292.9375 40 179.1067 80460.265625 48 179.1431 62793.94921875 37 189.1274 288850.4375 175 193.1223 121774.0859375 73 207.138 302830.71875 183 217.1223 182507.65625 110 217.1563 54064.25390625 31 235.1329 188624.984375 113 235.1681 119507.171875 71 253.1434 669874.8125 407 //