MassBank Record: AC000244



 traversianal; 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: AC000244
RECORD_TITLE: traversianal; LC-ESI-ITFT; MS2; CE=20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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 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 299.1996 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$SPLASH: splash10-00kb-0192000000-eae868f5756446d8df2e PK$ANNOTATION: m/z tentative_formula mass error(ppm) 121.1009 C9H13+ -2.41 173.1319 C13H17+ -3.44 175.1475 C13H19+ -3.7 183.1165 C14H15+ -1.88 185.1319 C14H17+ -3.22 187.1477 C14H19+ -2.39 197.1317 C15H17+ -4.04 211.1474 C16H19+ -3.54 217.1216 C14H17O2+ -3.3 237.1629 C18H21+ -3.79 239.1429 C17H19O1+ -0.66 239.1786 C18H23+ -3.56 253.1939 C19H25+ -4.76 263.1785 C20H23+ -3.62 271.2046 C19H27O1+ -3.93 281.189 C20H25O1+ -3.61 299.1996 C20H27O2+ -3.26 317.21 C20H29O3+ -3.59 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 121.1012 28793.8828125 32 173.1325 43588.91796875 50 175.1481 82062.578125 95 183.1168 48131.34375 55 185.1325 92424.3984375 107 187.1481 40709.16015625 46 197.1325 30071.32421875 34 211.1481 30581.388671875 34 217.1223 86480.75 100 237.1638 47614.21484375 54 239.1431 31852.841796875 36 239.1795 115212.984375 134 253.1951 94521.9296875 109 263.1795 50797.41015625 58 271.2057 143049.203125 166 281.19 419550.65625 490 299.2006 852859.375 999 317.2111 516400.40625 604 //