MassBank Record: AC000245

Home Search Record Index

Traversianal; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$EXACT_MASS: 316.20386000000002013621269725263118743896484375
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 299.1995
MS$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$SPLASH: splash10-000b-1690000000-5e9d9a36d096eb6c3dcf
PK$ANNOTATION: 69.034 C4H5O1+ 7.33
  105.0699 C8H9+ 0.11
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
//