ACCESSION: MSBNK-AAFC-AC000246
RECORD_TITLE: Traversianal; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$SPLASH: splash10-0072-1970000000-e2de013c140f57d5948c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0547 C5H7+ 6.92
69.034 C4H5O1+ 7.33
69.0704 C5H9+ 7.41
81.0703 C6H9+ 5.08
83.0858 C6H11+ 3.13
91.0546 C7H7+ 4.0
93.0701 C7H9+ 2.28
95.0857 C7H11+ 1.68
97.0646 C6H9O1+ -2.04
105.0699 C8H9+ 0.11
107.0855 C8H11+ -0.37
109.0647 C7H9O1+ -0.9
109.1012 C8H13+ 0.07
113.0597 C6H9O2+ -0.07
119.0854 C9H11+ -1.18
121.101 C9H13+ -1.59
123.0805 C8H11O1+ 0.41
123.1169 C9H15+ 0.45
125.0596 C7H9O2+ -0.86
127.0753 C7H11O2+ -0.47
131.0852 C10H11+ -2.59
133.1008 C10H13+ -2.95
135.1164 C10H15+ -3.29
137.096 C9H13O1+ -0.74
141.0543 C7H9O3+ -2.25
143.0851 C11H11+ -3.08
145.1007 C11H13+ -3.39
147.1164 C11H15+ -3.02
149.096 C10H13O1+ -0.68
149.1316 C11H17+ -6.01
155.0701 C8H11O3+ -1.1
155.0852 C12H11+ -2.19
157.1008 C12H13+ -2.5
159.0802 C11H11O1+ -1.57
159.1163 C12H15+ -3.42
161.0956 C11H13O1+ -3.12
161.1319 C12H17+ -3.7
163.1111 C11H15O1+ -4.01
163.1471 C12H19+ -6.42
165.0905 C10H13O2+ -3.1
169.1003 C13H13+ -5.27
171.1161 C13H15+ -4.35
173.0957 C12H13O1+ -2.32
173.1317 C13H17+ -4.6
175.1112 C12H15O1+ -3.16
175.1475 C13H19+ -3.7
177.0903 C11H13O2+ -4.02
177.163 C13H21+ -4.52
183.1161 C14H15+ -4.06
185.1317 C14H17+ -4.3
187.1114 C13H15O1+ -1.89
187.1477 C14H19+ -2.39
189.1266 C13H17O1+ -4.26
195.1164 C15H15+ -2.28
197.1319 C15H17+ -3.02
199.1109 C14H15O1+ -4.29
201.1267 C14H17O1+ -3.51
203.1429 C14H19O1+ -0.78
207.1167 C16H15+ -0.7
211.1125 C15H15O1+ 3.53
211.1475 C16H19+ -3.07
213.1267 C15H17O1+ -3.31
213.1635 C16H21+ -1.41
215.1067 C14H15O2+ 0.17
215.1423 C15H19O1+ -3.52
217.1216 C14H17O2+ -3.3
221.1321 C17H17+ -1.79
225.1271 C16H17O1+ -1.36
229.1215 C15H17O2+ -3.56
229.1578 C16H21O1+ -3.97
229.1941 C17H25+ -4.38
231.1372 C15H19O2+ -3.32
237.1631 C18H21+ -2.95
239.1427 C17H19O1+ -1.5
239.1785 C18H23+ -3.98
243.1375 C16H19O2+ -1.92
243.2098 C18H27+ -3.93
253.1944 C19H25+ -2.78
255.1735 C18H23O1+ -3.38
257.1524 C17H21O2+ -4.74
257.1885 C18H25O1+ -5.89
263.1783 C20H23+ -4.38
271.1695 C18H23O2+ 0.84
271.2044 C19H27O1+ -4.67
281.1889 C20H25O1+ -3.96
299.1995 C20H27O2+ -3.6
317.2101 C20H29O3+ -3.27
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
67.0542 15597.59765625 32
69.0335 96582.171875 206
69.0699 41134.7421875 87
81.0699 74774.59375 159
83.0855 27748.515625 58
91.0542 20447.2890625 42
93.0699 77260.40625 165
95.0855 91801.421875 196
97.0648 20451.587890625 42
105.0699 68454.6875 146
107.0855 102017.4375 218
109.0648 22657.990234375 47
109.1012 46511.40625 98
113.0597 47297.234375 100
119.0855 115363.6484375 246
121.1012 81654.3046875 174
123.0804 19403.15625 40
123.1168 24683.169921875 52
125.0597 20658.3515625 43
127.0754 17296.28125 36
131.0855 53887.18359375 114
133.1012 76482.609375 163
135.1168 67544.8359375 144
137.0961 16768.875 35
141.0546 36025.95703125 76
143.0855 43714.84765625 92
145.1012 86806.4453125 185
147.1168 69415.2109375 148
149.0961 15509.05078125 32
149.1325 21731.42578125 45
155.0703 20372.65625 42
155.0855 25266.01171875 53
157.1012 77499.65625 165
159.0804 17180.849609375 35
159.1168 76055.6015625 162
161.0961 16908.8046875 35
161.1325 46328.2890625 98
163.1118 15320.1083984375 31
163.1481 25037.572265625 52
165.091 18058.58984375 37
169.1012 66317.078125 141
171.1168 69637.359375 148
173.0961 24660.228515625 51
173.1325 112116.6640625 239
175.1118 53592.2265625 114
175.1481 212456.96875 455
177.091 20299.140625 42
177.1638 16968.734375 35
183.1168 98497.796875 210
185.1325 192189.109375 412
187.1118 41370.328125 87
187.1481 45117.81640625 95
189.1274 37274.47265625 79
195.1168 23322.908203125 49
197.1325 88786.328125 189
199.1118 31081.576171875 65
201.1274 39946.9140625 84
203.1431 15205.37109375 31
207.1168 27448.115234375 57
211.1118 19546.69921875 41
211.1481 80875.6015625 172
213.1274 27796.62890625 58
213.1638 15459.5537109375 32
215.1067 25564.765625 53
215.1431 23021.615234375 48
217.1223 117124.1953125 250
221.1325 29258.3515625 61
225.1274 34091.3515625 72
229.1223 45322.20703125 96
229.1587 31571.412109375 66
229.1951 27626.880859375 58
231.138 44869.24609375 95
237.1638 81973.7734375 175
239.1431 54877.9296875 116
239.1795 226575.3125 485
243.138 24456.0703125 51
243.2108 18856.62109375 39
253.1951 106855.7265625 228
255.1744 53244.296875 113
257.1536 56883.93359375 121
257.19 26935.9296875 56
263.1795 37345.796875 79
271.1693 17429.3359375 36
271.2057 180256.5625 386
281.19 178249.703125 382
299.2006 465335.625 999
317.2111 50221.390625 106
//
