ACCESSION: MSBNK-AAFC-AC000247
RECORD_TITLE: Traversianal; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$FOCUSED_ION: BASE_PEAK 119.0854
MS$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$SPLASH: splash10-0api-2920000000-5eaed0952c9a00556a23
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0548 C5H7+ 8.41
69.034 C4H5O1+ 7.33
69.0704 C5H9+ 7.41
71.0498 C4H7O1+ 9.2
79.0546 C6H7+ 4.6
81.0703 C6H9+ 5.08
83.0498 C5H7O1+ 7.87
83.0857 C6H11+ 1.93
91.0544 C7H7+ 1.8
93.0701 C7H9+ 2.28
95.0492 C6H7O1+ 0.57
95.0857 C7H11+ 1.68
97.065 C6H9O1+ 2.08
105.0699 C8H9+ 0.11
107.0856 C8H11+ 0.56
109.0647 C7H9O1+ -0.9
109.101 C8H13+ -1.76
111.0805 C7H11O1+ 0.45
113.0596 C6H9O2+ -0.96
117.0696 C9H9+ -2.46
119.0854 C9H11+ -1.18
121.0646 C8H9O1+ -1.64
121.1009 C9H13+ -2.41
123.0802 C8H11O1+ -2.03
123.1167 C9H15+ -1.17
125.0594 C7H9O2+ -2.46
127.075 C7H11O2+ -2.83
128.0621 C10H8+ 0.3
129.0697 C10H9+ -1.46
131.0851 C10H11+ -3.36
133.0646 C9H9O1+ -1.49
133.1008 C10H13+ -2.95
135.0798 C9H11O1+ -4.81
135.1164 C10H15+ -3.29
137.0596 C8H9O2+ -0.79
137.0955 C9H13O1+ -4.39
141.0543 C7H9O3+ -2.25
141.0688 C11H9+ -7.71
142.077 C11H10+ -5.03
143.085 C11H11+ -3.77
144.093 C11H12+ -2.54
145.0645 C10H9O1+ -2.05
145.1007 C11H13+ -3.39
147.0804 C10H11O1+ -0.34
147.1163 C11H15+ -3.7
149.0953 C10H13O1+ -5.38
149.132 C11H17+ -3.33
155.0848 C12H11+ -4.77
156.0928 C12H12+ -3.63
157.1006 C12H13+ -3.77
158.1087 C12H14+ -2.01
159.08 C11H11O1+ -2.83
159.1162 C12H15+ -4.05
161.095 C11H13O1+ -6.84
161.1317 C12H17+ -4.94
163.0748 C10H11O2+ -3.43
163.1113 C11H15O1+ -2.78
167.0854 C13H11+ -0.84
168.0931 C13H12+ -1.58
169.1004 C13H13+ -4.68
170.1081 C13H14+ -5.4
171.0798 C12H11O1+ -3.8
171.1161 C13H15+ -4.35
173.0958 C12H13O1+ -1.74
173.1318 C13H17+ -4.02
175.1111 C12H15O1+ -3.73
175.1474 C13H19+ -4.27
177.09 C11H13O2+ -5.71
181.1007 C14H13+ -2.72
182.1082 C14H14+ -4.49
183.1161 C14H15+ -4.06
185.0965 C13H13O1+ 2.15
185.1318 C14H17+ -3.76
187.111 C13H15O1+ -4.03
187.1471 C14H19+ -5.6
189.1266 C13H17O1+ -4.26
193.1009 C15H13+ -1.51
195.1162 C15H15+ -3.3
196.1244 C15H16+ -1.38
197.0957 C14H13O1+ -2.04
197.1316 C15H17+ -4.55
199.111 C14H15O1+ -3.79
199.1481 C15H19+ -0.24
201.1266 C14H17O1+ -4.01
201.1637 C15H21+ -0.5
203.1433 C14H19O1+ 1.19
206.1086 C16H14+ -2.03
207.1165 C16H15+ -1.66
209.1316 C16H17+ -4.28
210.1392 C16H18+ -5.34
211.1113 C15H15O1+ -2.15
211.1473 C16H19+ -4.02
213.1271 C15H17O1+ -1.44
213.1637 C16H21+ -0.47
215.1063 C14H15O2+ -1.69
215.1431 C15H19O1+ 0.2
217.1219 C14H17O2+ -1.92
221.1314 C17H17+ -4.96
223.1483 C17H19+ 0.68
224.1558 C17H20+ -0.78
225.1269 C16H17O1+ -2.25
225.1631 C17H21+ -3.11
227.1429 C16H19O1+ -0.7
229.1221 C15H17O2+ -0.94
229.158 C16H21O1+ -3.1
231.1375 C15H19O2+ -2.02
233.1333 C18H17+ 3.45
237.1633 C18H21+ -2.11
239.1425 C17H19O1+ -2.33
239.1786 C18H23+ -3.56
243.1376 C16H19O2+ -1.51
243.2101 C18H27+ -2.7
248.1554 C19H20+ -2.31
253.1945 C19H25+ -2.39
255.1738 C18H23O1+ -2.2
257.1531 C17H21O2+ -2.02
271.2045 C19H27O1+ -4.3
281.1887 C20H25O1+ -4.67
299.1997 C20H27O2+ -2.93
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
55.0549 26745.66015625 96
57.0705 13211.19921875 47
67.0542 59109.66796875 215
69.0335 253528.65625 925
69.0699 87287.2578125 318
71.0491 16369.1044921875 58
79.0542 63523.4765625 231
81.0699 176163.453125 642
83.0491 13591.3056640625 48
83.0855 28122.8984375 101
91.0542 71216.0234375 259
93.0699 194806.484375 710
95.0491 31508.671875 114
95.0855 142443.546875 519
97.0648 41839.3828125 151
105.0699 253610.03125 925
107.0855 190549.328125 695
109.0648 46849.67578125 170
109.1012 60715.12890625 220
111.0804 14584.3251953125 52
113.0597 111790.9453125 407
117.0699 41085.390625 149
119.0855 273610.25 999
121.0648 25869.009765625 93
121.1012 121024.1875 441
123.0804 34815.53515625 126
123.1168 25561.93359375 92
125.0597 26866.81640625 97
127.0754 12414.5380859375 44
128.0621 11446.3408203125 40
129.0699 37252.49609375 135
131.0855 148940.515625 543
133.0648 21797.09765625 78
133.1012 178275.15625 650
135.0804 20980.8046875 75
135.1168 72659.4375 264
137.0597 13116.94140625 46
137.0961 13238.685546875 47
141.0546 42379.35546875 153
141.0699 21092.82421875 76
142.0777 32657.244140625 118
143.0855 139519.328125 508
144.0934 15325.6689453125 55
145.0648 19464.2734375 70
145.1012 174883.25 638
147.0804 26407.341796875 95
147.1168 127511.4453125 465
149.0961 21538.638671875 77
149.1325 22168.337890625 80
155.0855 77155.6015625 280
156.0934 29460.28515625 106
157.1012 185711.328125 677
158.109 12339.8642578125 44
159.0804 25447.265625 92
159.1168 140464.515625 512
161.0961 27949.06640625 101
161.1325 46043.2421875 167
163.0754 11704.578125 41
163.1118 14562.919921875 52
167.0855 14475.83203125 51
168.0934 17781.580078125 63
169.1012 145169.890625 529
170.109 39219.3125 142
171.0804 12842.5693359375 45
171.1168 109032.5078125 397
173.0961 42854.3984375 155
173.1325 105202.59375 383
175.1118 68279.8359375 248
175.1481 129318.9921875 471
177.091 12145.6826171875 43
181.1012 29118.306640625 105
182.109 24054.8984375 86
183.1168 148388.140625 541
185.0961 26427.548828125 95
185.1325 145615.140625 531
187.1118 38012.94921875 137
187.1481 44140.75390625 160
189.1274 47215.6171875 171
193.1012 17337.296875 62
195.1168 51326.44921875 186
196.1247 23299.375 84
197.0961 15585.982421875 55
197.1325 109539.9765625 399
199.1118 40528.140625 147
199.1481 12470.587890625 44
201.1274 33620.53125 121
201.1638 13777.0107421875 49
203.1431 19154.623046875 69
206.109 10898.4345703125 38
207.1168 30636.96484375 110
209.1325 24611.375 88
210.1403 12412.005859375 44
211.1118 17789.482421875 64
211.1481 79451.78125 289
213.1274 18403.353515625 66
213.1638 11992.4189453125 42
215.1067 19196.484375 69
215.1431 15841.2978515625 56
217.1223 48362.47265625 175
221.1325 22759.185546875 82
223.1481 13407.830078125 48
224.156 15824.3447265625 56
225.1274 15484.4287109375 55
225.1638 16393.861328125 58
227.1431 12093.16796875 43
229.1223 19408.71484375 69
229.1587 75226.4140625 273
229.1927 21478.37890625 77
231.138 19057.46875 68
233.1325 10733.720703125 38
237.1638 57845.484375 210
239.1431 28006.845703125 101
239.1795 131895.78125 481
243.138 12124.8046875 43
243.2108 12257.66015625 43
248.156 12714.388671875 45
253.1951 30824.130859375 111
255.1744 42771.87109375 155
257.1536 59181.57421875 215
271.2057 121096.21875 441
281.19 30126.224609375 109
299.2006 63816.75 232
//
