ACCESSION: MSBNK-AAFC-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$LINK: CHEMSPIDER 4946207
CH$LINK: COMPTOX DTXSID40891818

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
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$CHROMATOGRAPHY: RETENTION_TIME 4.55
AC$CHROMATOGRAPHY: NAPS_RTI 1728
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$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-00kb-0192000000-7ad825ad3404ce575226
PK$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
//