MassBank Record: AC000243



 traversianal; 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: AC000243
RECORD_TITLE: traversianal; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: traversianal CH$NAME: (1R,3aR,4E,6aS,7S,9aR,10aR)-3a-Hydroxy-7-isopropenyl-1,9a-dimethyl-3-oxo-1,2,3,3a,6,6a,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-4-carbaldehyde CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C20H28O3 CH$EXACT_MASS: 316.20386 CH$SMILES: C[C@@H]1CC(=O)[C@]/2([C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)C(=C)C)C)O CH$IUPAC: InChI=1S/C20H28O3/c1-12(2)15-7-8-19(4)10-17-13(3)9-18(22)20(17,23)14(11-21)5-6-16(15)19/h5,11,13,15-17,23H,1,6-10H2,2-4H3/b14-5-/t13-,15-,16+,17-,19-,20+/m1/s1 CH$LINK INCHIKEY: QXVAWAHULUVLPT-FHIBGDQLSA-N CH$LINK: CAS 108605-66-9 CH$LINK: PUBCHEM CID:6442110 CH$LINK: CHEMSPIDER 4946207
AC$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 4.31 AC$CHROMATOGRAPHY: NAPS_RTI 1455 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 317.2099 MS$FOCUSED_ION: PRECURSOR_M/Z 317.2106 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-015a-0194000000-cdf1f8d32a523cb55dbd PK$ANNOTATION: m/z tentative_formula mass error(ppm) 173.1318 C13H17+ -4.02 175.1476 C13H19+ -3.13 183.116 C14H15+ -4.61 185.132 C14H17+ -2.68 187.1478 C14H19+ -1.86 217.1216 C14H17O2+ -3.3 237.1628 C18H21+ -4.22 239.1782 C18H23+ -5.23 253.1941 C19H25+ -3.97 263.1785 C20H23+ -3.62 271.2046 C19H27O1+ -3.93 281.189 C20H25O1+ -3.61 299.1995 C20H27O2+ -3.6 317.2099 C20H29O3+ -3.9 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 173.1325 34588.06640625 41 175.1481 44236.78125 53 183.1168 36346.44140625 43 185.1325 62837.0234375 76 187.1481 26768.939453125 31 217.1223 55761.94921875 67 237.1638 33682.55859375 40 239.1795 65115.8359375 78 253.1951 61173.671875 74 263.1795 38373.12890625 46 271.2057 125137.609375 152 281.19 446636.0 546 299.2006 799137.125 978 317.2111 815580.5 999 //