ACCESSION: MSBNK-AAFC-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$LINK: CHEMSPIDER 4946207
CH$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 10(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$FOCUSED_ION: BASE_PEAK 317.2099
MS$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$SPLASH: splash10-015a-0194000000-a0f50b43456ae8ef2ce0
PK$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
//