ACCESSION: MSBNK-AAFC-AC000245
RECORD_TITLE: Traversianal; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 299.1995
MS$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$SPLASH: splash10-000b-1690000000-5e9d9a36d096eb6c3dcf
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.034 C4H5O1+ 7.33
  69.0704 C5H9+ 7.41
  81.0702 C6H9+ 3.85
  83.0861 C6H11+ 6.74
  93.0701 C7H9+ 2.28
  95.0857 C7H11+ 1.68
  105.0699 C8H9+ 0.11
  107.0856 C8H11+ 0.56
  109.101 C8H13+ -1.76
  113.0598 C6H9O2+ 0.81
  119.0854 C9H11+ -1.18
  121.101 C9H13+ -1.59
  131.0853 C10H11+ -1.83
  133.1008 C10H13+ -2.95
  135.1164 C10H15+ -3.29
  141.0542 C7H9O3+ -2.96
  143.0851 C11H11+ -3.08
  145.1007 C11H13+ -3.39
  147.1165 C11H15+ -2.34
  149.1318 C11H17+ -4.67
  157.1007 C12H13+ -3.13
  159.1163 C12H15+ -3.42
  161.1317 C12H17+ -4.94
  163.1471 C12H19+ -6.42
  169.1004 C13H13+ -4.68
  171.1161 C13H15+ -4.35
  173.0958 C12H13O1+ -1.74
  173.1318 C13H17+ -4.02
  175.1114 C12H15O1+ -2.02
  175.1475 C13H19+ -3.7
  183.1161 C14H15+ -4.06
  185.1317 C14H17+ -4.3
  187.111 C13H15O1+ -4.03
  187.1476 C14H19+ -2.93
  189.1266 C13H17O1+ -4.26
  195.1157 C15H15+ -5.86
  197.1319 C15H17+ -3.02
  199.1109 C14H15O1+ -4.29
  201.1267 C14H17O1+ -3.51
  211.1123 C15H15O1+ 2.59
  211.1473 C16H19+ -4.02
  215.106 C14H15O2+ -3.09
  215.1416 C15H19O1+ -6.78
  217.1216 C14H17O2+ -3.3
  221.1317 C17H17+ -3.6
  225.1271 C16H17O1+ -1.36
  229.1217 C15H17O2+ -2.69
  229.1581 C16H21O1+ -2.66
  229.1933 C17H25+ -7.87
  231.1373 C15H19O2+ -2.89
  237.1631 C18H21+ -2.95
  239.1433 C17H19O1+ 1.01
  239.1785 C18H23+ -3.98
  243.1379 C16H19O2+ -0.28
  243.2104 C18H27+ -1.46
  253.1941 C19H25+ -3.97
  255.1738 C18H23O1+ -2.2
  257.1527 C17H21O2+ -3.58
  263.1783 C20H23+ -4.38
  271.2048 C19H27O1+ -3.19
  281.189 C20H25O1+ -3.61
  299.1995 C20H27O2+ -3.6
  317.2098 C20H29O3+ -4.22
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  69.0335 50771.0546875 82
  69.0699 26639.748046875 42
  81.0699 47672.6953125 77
  83.0855 19791.427734375 31
  93.0699 42561.12890625 69
  95.0855 53612.76953125 87
  105.0699 35124.34765625 56
  107.0855 62547.859375 102
  109.1012 30043.578125 48
  113.0597 29128.12109375 47
  119.0855 70041.703125 114
  121.1012 55498.171875 90
  131.0855 28669.15625 46
  133.1012 48669.57421875 79
  135.1168 44418.87890625 72
  141.0546 22695.884765625 36
  143.0855 24580.09765625 39
  145.1012 55484.28125 90
  147.1168 35120.14453125 56
  149.1325 21832.67578125 35
  157.1012 45448.14453125 74
  159.1168 46766.0234375 76
  161.1325 31547.90234375 51
  163.1481 21968.462890625 35
  169.1012 36648.19140625 59
  171.1168 46663.24609375 76
  173.0961 26001.13671875 41
  173.1325 93536.796875 153
  175.1118 49567.09765625 80
  175.1481 169812.109375 279
  183.1168 78279.453125 128
  185.1325 164190.578125 269
  187.1118 29482.45703125 47
  187.1481 49345.453125 80
  189.1274 26996.39453125 43
  195.1168 25971.642578125 41
  197.1325 59941.59375 97
  199.1118 26428.677734375 42
  201.1274 27330.720703125 44
  211.1118 24056.109375 38
  211.1481 63323.2890625 103
  215.1067 19672.53515625 31
  215.1431 27486.6171875 44
  217.1223 118277.09375 194
  221.1325 22438.490234375 36
  225.1274 36412.578125 59
  229.1223 37908.109375 61
  229.1587 21843.322265625 35
  229.1951 29347.70703125 47
  231.138 30888.384765625 49
  237.1638 64058.72265625 104
  239.1431 48295.359375 78
  239.1795 206792.84375 340
  243.138 22608.3359375 36
  243.2108 20276.095703125 32
  253.1951 111619.0546875 183
  255.1744 43252.1328125 70
  257.1536 46791.078125 76
  263.1795 63622.59375 104
  271.2057 161607.4375 265
  281.19 229248.234375 377
  299.2006 605873.5625 999
  317.2111 100813.15625 165
//