MassBank Record: AC000244

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Traversianal; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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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$EXACT_MASS: 316.20386000000002013621269725263118743896484375
CH$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: CAS 108605-66-9
CH$LINK: CHEMSPIDER 4946207
CH$LINK: COMPTOX DTXSID40891818
CH$LINK: INCHIKEY QXVAWAHULUVLPT-FHIBGDQLSA-N
CH$LINK: PUBCHEM CID:6442110

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: NAPS_RTI 1728
AC$CHROMATOGRAPHY: RETENTION_TIME 4.55
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: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-00kb-0192000000-7ad825ad3404ce575226
PK$ANNOTATION: 121.1009 C9H13+ -2.41
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
//