ACCESSION: MSBNK-NaToxAq-NA003700
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2330
CH$NAME: Jervine
CH$NAME: (3S,3`R,3`aS,6`S,6aS,6bS,7`aR,9R,11aS,11bR)-3-hydroxy-3`,6`,10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2`-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H39NO3
CH$EXACT_MASS: 425.2930
CH$SMILES: C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1
CH$IUPAC: InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1
CH$LINK: CAS
469-59-0
CH$LINK: CHEBI
6088
CH$LINK: KEGG
C10811
CH$LINK: PUBCHEM
CID:10098
CH$LINK: INCHIKEY
CLEXYFLHGFJONT-DNMILWOZSA-N
CH$LINK: CHEMSPIDER
9694
CH$LINK: COMPTOX
DTXSID70895026
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.892 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 426.2999
MS$FOCUSED_ION: PRECURSOR_M/Z 426.3003
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-05o3-6900000000-a6418829f222e818162d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.48
57.0697 C4H9+ 1 57.0699 -2.6
65.0384 C5H5+ 1 65.0386 -2.37
67.0542 C5H7+ 1 67.0542 -0.7
68.0494 C4H6N+ 1 68.0495 -1.54
69.0336 C4H5O+ 1 69.0335 1.55
69.0698 C5H9+ 1 69.0699 -0.57
70.065 C4H8N+ 1 70.0651 -1.18
72.0444 C3H6NO+ 1 72.0444 -0.31
77.0386 C6H5+ 1 77.0386 0.31
79.0542 C6H7+ 1 79.0542 -0.06
80.0495 C5H6N+ 1 80.0495 0.51
80.0622 C6H8+ 1 80.0621 1.33
81.0573 C5H7N+ 1 81.0573 0.26
81.0698 C6H9+ 1 81.0699 -0.34
82.0651 C5H8N+ 1 82.0651 0.11
83.0491 C5H7O+ 1 83.0491 -0.25
84.0808 C5H10N+ 1 84.0808 -0.28
85.0648 C5H9O+ 1 85.0648 -0.25
91.0542 C7H7+ 1 91.0542 -0.37
93.0699 C7H9+ 1 93.0699 -0.24
94.0649 C6H8N+ 1 94.0651 -2.33
94.0776 C7H10+ 1 94.0777 -0.9
95.0489 C6H7O+ 1 95.0491 -2.08
95.0855 C7H11+ 1 95.0855 -0.41
96.0808 C6H10N+ 1 96.0808 -0.13
97.0649 C6H9O+ 1 97.0648 0.8
98.0963 C6H12N+ 1 98.0964 -1.12
100.0757 C5H10NO+ 1 100.0757 -0.23
103.0542 C8H7+ 1 103.0542 -0.25
105.0698 C8H9+ 1 105.0699 -0.31
106.0774 C8H10+ 1 106.0777 -2.6
107.0493 C7H7O+ 1 107.0491 1.43
107.0855 C8H11+ 1 107.0855 -0.43
109.1011 C8H13+ 1 109.1012 -0.34
110.0959 C7H12N+ 1 110.0964 -4.87
112.0757 C6H10NO+ 1 112.0757 0
114.0913 C6H12NO+ 1 114.0913 -0.45
115.0541 C9H7+ 1 115.0542 -1.15
116.0619 C9H8+ 1 116.0621 -1.52
117.0698 C9H9+ 1 117.0699 -0.33
118.0777 C9H10+ 1 118.0777 0.01
119.0855 C9H11+ 1 119.0855 -0.11
121.0648 C8H9O+ 1 121.0648 0.04
121.1012 C9H13+ 1 121.1012 -0.22
123.0804 C8H11O+ 1 123.0804 0
124.1121 C8H14N+ 1 124.1121 0.51
128.0621 C10H8+ 1 128.0621 0.07
129.0699 C10H9+ 1 129.0699 -0.05
130.0776 C10H10+ 1 130.0777 -0.51
131.0855 C10H11+ 1 131.0855 -0.39
133.0648 C9H9O+ 1 133.0648 0.15
133.1012 C10H13+ 1 133.1012 0.09
135.0801 C9H11O+ 1 135.0804 -2.9
140.107 C8H14NO+ 1 140.107 -0.28
141.0699 C11H9+ 1 141.0699 -0.05
142.0776 C11H10+ 1 142.0777 -0.38
143.0854 C11H11+ 1 143.0855 -0.92
144.057 C10H8O+ 1 144.057 0.51
144.0931 C11H12+ 1 144.0934 -1.98
145.0648 C10H9O+ 1 145.0648 0.08
145.1011 C11H13+ 1 145.1012 -0.19
146.0731 C10H10O+ 1 146.0726 3.63
147.0803 C10H11O+ 1 147.0804 -0.97
147.1169 C11H15+ 1 147.1168 0.52
149.0962 C10H13O+ 1 149.0961 0.46
153.0698 C12H9+ 1 153.0699 -0.25
154.0777 C12H10+ 1 154.0777 0.04
155.0855 C12H11+ 1 155.0855 -0.17
156.0933 C12H12+ 1 156.0934 -0.46
157.101 C12H13+ 1 157.1012 -0.85
158.0725 C11H10O+ 1 158.0726 -0.99
159.0804 C11H11O+ 1 159.0804 -0.32
159.1166 C12H15+ 1 159.1168 -1.43
160.0884 C11H12O+ 1 160.0883 1.1
161.0958 C11H13O+ 1 161.0961 -1.66
165.07 C13H9+ 1 165.0699 0.89
166.0772 C13H10+ 1 166.0777 -3.26
167.0853 C13H11+ 1 167.0855 -1.14
168.093 C13H12+ 1 168.0934 -1.87
169.101 C13H13+ 1 169.1012 -0.87
170.1088 C13H14+ 1 170.109 -1.31
171.0805 C12H11O+ 1 171.0804 0.53
171.1166 C13H15+ 1 171.1168 -1.4
173.0958 C12H13O+ 1 173.0961 -1.95
175.1117 C12H15O+ 1 175.1117 -0.19
178.0778 C14H10+ 1 178.0777 0.77
179.0854 C14H11+ 1 179.0855 -0.86
180.0933 C14H12+ 1 180.0934 -0.52
181.1012 C14H13+ 1 181.1012 0.16
182.1088 C14H14+ 1 182.109 -1.36
183.0809 C13H11O+ 1 183.0804 2.36
183.1166 C14H15+ 1 183.1168 -1.02
185.1329 C14H17+ 1 185.1325 2.53
191.0856 C15H11+ 1 191.0855 0.42
192.0935 C15H12+ 1 192.0934 0.89
193.1012 C15H13+ 1 193.1012 0.09
194.1092 C15H14+ 1 194.109 1.19
195.1168 C15H15+ 1 195.1168 -0.08
197.0954 C14H13O+ 1 197.0961 -3.6
197.132 C15H17+ 1 197.1325 -2.49
204.0944 C16H12+ 1 204.0934 4.94
205.1011 C16H13+ 1 205.1012 -0.15
206.1092 C16H14+ 1 206.109 0.88
207.1169 C16H15+ 1 207.1168 0.58
208.1249 C16H16+ 1 208.1247 1.3
209.1335 C16H17+ 1 209.1325 4.93
217.101 C17H13+ 1 217.1012 -0.66
219.1172 C17H15+ 1 219.1168 1.92
221.1323 C17H17+ 1 221.1325 -0.6
230.1097 C18H14+ 1 230.109 3.03
231.1168 C18H15+ 1 231.1168 0.04
233.1323 C18H17+ 1 233.1325 -0.68
235.148 C18H19+ 1 235.1481 -0.62
245.1321 C19H17+ 1 245.1325 -1.72
247.149 C19H19+ 1 247.1481 3.67
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
55.0541 3821.8 29
57.0697 4886.8 37
65.0384 1845.1 14
67.0542 131468.7 999
68.0494 2931.1 22
69.0336 2700.7 20
69.0698 14650.8 111
70.065 20233.9 153
72.0444 8413.9 63
77.0386 7944 60
79.0542 60079.1 456
80.0495 6808.2 51
80.0622 1800.8 13
81.0573 12168.2 92
81.0698 92975.1 706
82.0651 5871.2 44
83.0491 21263.7 161
84.0808 105997.3 805
85.0648 33199.1 252
91.0542 75702.7 575
93.0699 65524.9 497
94.0649 3589.4 27
94.0776 2456 18
95.0489 2383.8 18
95.0855 19486.3 148
96.0808 39246.8 298
97.0649 2674.1 20
98.0963 6348.1 48
100.0757 1685.4 12
103.0542 6063.1 46
105.0698 121113.4 920
106.0774 2534.5 19
107.0493 3354.8 25
107.0855 44417.3 337
109.1011 42507.8 323
110.0959 2237.4 17
112.0757 13958.3 106
114.0913 85195.9 647
115.0541 7507.1 57
116.0619 4568.3 34
117.0698 32369.7 245
118.0777 2763.6 21
119.0855 47334.7 359
121.0648 7141.6 54
121.1012 27844.1 211
123.0804 4597.8 34
124.1121 2840.4 21
128.0621 16177.7 122
129.0699 27458.1 208
130.0776 20834.1 158
131.0855 31067.1 236
133.0648 2207.3 16
133.1012 21404.3 162
135.0801 3086.4 23
140.107 2099.1 15
141.0699 12668.4 96
142.0776 31131.1 236
143.0854 30108 228
144.057 2303.8 17
144.0931 6390.4 48
145.0648 4943.1 37
145.1011 44644.2 339
146.0731 2252.8 17
147.0803 5468.4 41
147.1169 5869.9 44
149.0962 5835.1 44
153.0698 4654.3 35
154.0777 5767.2 43
155.0855 18113.2 137
156.0933 12539.6 95
157.101 28164.9 214
158.0725 3798.2 28
159.0804 4362.9 33
159.1166 9073.8 68
160.0884 3261.5 24
161.0958 2885.3 21
165.07 9330 70
166.0772 4660.2 35
167.0853 9325.6 70
168.093 5051.1 38
169.101 15048.8 114
170.1088 4434.3 33
171.0805 3017.7 22
171.1166 7248.6 55
173.0958 6518.4 49
175.1117 10718 81
178.0778 3587 27
179.0854 10772.5 81
180.0933 6023.5 45
181.1012 10615.1 80
182.1088 3905.3 29
183.0809 2372.3 18
183.1166 7446.2 56
185.1329 2102.5 15
191.0856 2829.4 21
192.0935 4134 31
193.1012 10444.8 79
194.1092 4242.5 32
195.1168 7374.6 56
197.0954 2040.7 15
197.132 3331.9 25
204.0944 1823.6 13
205.1011 6002 45
206.1092 3159.8 24
207.1169 6188.8 47
208.1249 2607.4 19
209.1335 3239.1 24
217.101 3668.1 27
219.1172 4923.8 37
221.1323 4456.5 33
230.1097 1692.9 12
231.1168 4516.3 34
233.1323 4050.9 30
235.148 2826.4 21
245.1321 5168.6 39
247.149 2223.5 16
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