MassBank Record: AC000136



 Frequentin; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000136
RECORD_TITLE: Frequentin; LC-ESI-ITFT; MS2; CE=20; 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 20 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-0930000000-3c1c8f2a42d4ade4cb29 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 97.0284 C5H5O2+ -0.04 97.1013 C7H13+ 1.11 111.0439 C6H7O2+ -1.4 121.1008 C9H13+ -3.24 133.0642 C9H9O1+ -4.49 133.1006 C10H13+ -4.45 139.0384 C7H7O3+ -4.07 147.0796 C10H11O1+ -5.78 147.1163 C11H15+ -3.7 149.0955 C10H13O1+ -4.04 151.0747 C9H11O2+ -4.37 157.0488 C7H9O4+ -4.64 161.1317 C12H17+ -4.94 175.1476 C13H19+ -3.13 177.0901 C11H13O2+ -5.15 179.1059 C11H15O2+ -4.27 179.1422 C12H19O1+ -4.79 189.1265 C13H17O1+ -4.79 193.1216 C12H17O2+ -3.71 207.1371 C13H19O2+ -4.19 217.1213 C14H17O2+ -4.68 235.1319 C14H19O3+ -4.16 235.1679 253.1424 C14H21O4+ -4.11 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 97.0284 148019.5625 97 97.1012 87124.4765625 56 111.0441 502172.5625 332 121.1012 51914.90234375 33 133.0648 114831.015625 75 133.1012 55250.67578125 35 139.039 331181.15625 218 147.0804 49188.4609375 31 147.1168 69806.65625 45 149.0961 52422.4921875 33 151.0754 52285.2734375 33 157.0495 1505677.25 999 161.1325 99474.5234375 65 175.1481 49795.84375 32 177.091 66550.9921875 43 179.1067 72656.5 47 179.1431 54231.46875 35 189.1274 248233.296875 163 193.1223 109716.5234375 71 207.138 282854.84375 186 217.1223 174068.75 114 235.1329 158105.5625 104 235.1679 102305.4921875 66 253.1434 602308.0625 399 //