ACCESSION: MSBNK-NaToxAq-NA003330
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 8.952 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 426.3
MS$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$SPLASH: splash10-0bu1-3900000000-bd8be8a999e51f28fc92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.54
57.0697 C4H9+ 1 57.0699 -2.69
67.0542 C5H7+ 1 67.0542 -0.63
69.0334 C4H5O+ 1 69.0335 -1.13
69.0698 C5H9+ 1 69.0699 -0.59
70.0651 C4H8N+ 1 70.0651 -0.65
72.0445 C3H6NO+ 1 72.0444 2.03
79.0542 C6H7+ 1 79.0542 0.02
81.0699 C6H9+ 1 81.0699 0.05
82.0653 C5H8N+ 1 82.0651 1.72
83.0492 C5H7O+ 1 83.0491 0.62
84.0808 C5H10N+ 1 84.0808 0.04
85.0648 C5H9O+ 1 85.0648 -0.03
91.0542 C7H7+ 1 91.0542 0.03
93.0699 C7H9+ 1 93.0699 -0.08
95.0855 C7H11+ 1 95.0855 -0.03
96.0808 C6H10N+ 1 96.0808 -0.01
97.0647 C6H9O+ 1 97.0648 -1.44
98.0964 C6H12N+ 1 98.0964 -0.63
99.0439 C5H7O2+ 1 99.0441 -1.78
99.0805 C6H11O+ 1 99.0804 1.06
100.0757 C5H10NO+ 1 100.0757 0.25
102.0913 C5H12NO+ 1 102.0913 0.03
105.0699 C8H9+ 1 105.0699 -0.01
107.0855 C8H11+ 1 107.0855 -0.21
109.1011 C8H13+ 1 109.1012 -0.27
110.0966 C7H12N+ 1 110.0964 1.85
111.0803 C7H11O+ 1 111.0804 -1.2
112.0757 C6H10NO+ 1 112.0757 -0.2
113.0837 C6H11NO+ 1 113.0835 1.3
114.0913 C6H12NO+ 1 114.0913 -0.51
117.0698 C9H9+ 1 117.0699 -0.83
119.0855 C9H11+ 1 119.0855 -0.41
121.0648 C8H9O+ 1 121.0648 -0.12
121.1011 C9H13+ 1 121.1012 -0.45
123.0803 C8H11O+ 1 123.0804 -0.91
123.1168 C9H15+ 1 123.1168 -0.36
124.1121 C8H14N+ 1 124.1121 -0.15
125.0964 C8H13O+ 1 125.0961 2.22
126.1278 C8H16N+ 1 126.1277 0.41
129.0696 C10H9+ 1 129.0699 -1.94
130.0777 C10H10+ 1 130.0777 -0.05
131.0855 C10H11+ 1 131.0855 0.07
133.0646 C9H9O+ 1 133.0648 -1.35
133.1012 C10H13+ 1 133.1012 0.3
135.0803 C9H11O+ 1 135.0804 -1.11
135.1167 C10H15+ 1 135.1168 -0.94
137.096 C9H13O+ 1 137.0961 -0.54
140.1071 C8H14NO+ 1 140.107 0.89
142.0781 C11H10+ 1 142.0777 2.71
143.0856 C11H11+ 1 143.0855 0.44
145.1012 C11H13+ 1 145.1012 0.2
147.0804 C10H11O+ 1 147.0804 -0.38
147.1168 C11H15+ 1 147.1168 0.08
149.0961 C10H13O+ 1 149.0961 0.02
151.1117 C10H15O+ 1 151.1117 0.01
155.0855 C12H11+ 1 155.0855 -0.09
156.0931 C12H12+ 1 156.0934 -1.66
157.1012 C12H13+ 1 157.1012 -0.1
159.0805 C11H11O+ 1 159.0804 0.52
159.1168 C12H15+ 1 159.1168 0.08
161.0961 C11H13O+ 1 161.0961 0.03
163.1118 C11H15O+ 1 163.1117 0.22
167.0855 C13H11+ 1 167.0855 -0.4
168.0937 C13H12+ 1 168.0934 2.23
169.1012 C13H13+ 1 169.1012 0.23
170.1083 C13H14+ 1 170.109 -4.17
171.0801 C12H11O+ 1 171.0804 -2.04
171.1169 C13H15+ 1 171.1168 0.14
173.0961 C12H13O+ 1 173.0961 -0.07
173.1323 C13H17+ 1 173.1325 -0.91
175.1118 C12H15O+ 1 175.1117 0.2
179.0859 C14H11+ 1 179.0855 1.95
180.0932 C14H12+ 1 180.0934 -0.6
181.1011 C14H13+ 1 181.1012 -0.51
183.117 C14H15+ 1 183.1168 0.76
185.0963 C13H13O+ 1 185.0961 0.98
185.1326 C14H17+ 1 185.1325 0.68
187.1118 C13H15O+ 1 187.1117 0.16
187.148 C14H19+ 1 187.1481 -0.45
189.1274 C13H17O+ 1 189.1274 -0.15
193.1011 C15H13+ 1 193.1012 -0.35
194.1091 C15H14+ 1 194.109 0.6
195.1166 C15H15+ 1 195.1168 -1.36
196.1251 C15H16+ 1 196.1247 2.08
197.0963 C14H13O+ 1 197.0961 1.18
197.1328 C15H17+ 1 197.1325 1.44
198.104 C14H14O+ 1 198.1039 0.32
199.1118 C14H15O+ 1 199.1117 0.4
199.1482 C15H19+ 1 199.1481 0.2
201.1273 C14H17O+ 1 201.1274 -0.52
201.1632 C15H21+ 1 201.1638 -2.84
207.1166 C16H15+ 1 207.1168 -1.09
209.1322 C16H17+ 1 209.1325 -1.37
211.1115 C15H15O+ 1 211.1117 -1.04
211.148 C16H19+ 1 211.1481 -0.72
213.1273 C15H17O+ 1 213.1274 -0.39
213.1641 C16H21+ 1 213.1638 1.58
219.1178 C17H15+ 1 219.1168 4.22
220.125 C17H16+ 1 220.1247 1.36
221.1328 C17H17+ 1 221.1325 1.62
223.1487 C17H19+ 1 223.1481 2.36
225.1642 C17H21+ 1 225.1638 1.79
227.144 C16H19O+ 1 227.143 4.09
231.117 C18H15+ 1 231.1168 0.94
233.1327 C18H17+ 1 233.1325 0.8
235.1481 C18H19+ 1 235.1481 -0.24
237.1638 C18H21+ 1 237.1638 0.03
245.1333 C19H17+ 1 245.1325 3.5
246.1406 C19H18+ 1 246.1403 1.32
247.1475 C19H19+ 1 247.1481 -2.5
249.1641 C19H21+ 1 249.1638 1.15
253.1592 C18H21O+ 1 253.1587 1.92
260.157 C20H20+ 1 260.156 4.12
265.196 C20H25+ 1 265.1951 3.45
275.1797 C21H23+ 1 275.1794 1.07
277.1951 C21H25+ 1 277.1951 -0.02
293.1892 C21H25O+ 1 293.19 -2.67
295.2054 C21H27O+ 1 295.2056 -0.77
313.2162 C21H29O2+ 1 313.2162 -0.08
426.2993 C27H40NO3+ 1 426.3003 -2.33
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
55.0541 2434.8 16
57.0697 1774.3 11
67.0542 62213.8 419
69.0334 1599.4 10
69.0698 4544.9 30
70.0651 11328.4 76
72.0445 2190 14
79.0542 10549.5 71
81.0699 50841.3 342
82.0653 2862.2 19
83.0492 14531.3 97
84.0808 73059 492
85.0648 39798.9 268
91.0542 12110.1 81
93.0699 24627.6 166
95.0855 18756.8 126
96.0808 20210 136
97.0647 2645.7 17
98.0964 7859.5 52
99.0439 1688.5 11
99.0805 1390.9 9
100.0757 3248.8 21
102.0913 9077.7 61
105.0699 30602.1 206
107.0855 32053.5 216
109.1011 118869.5 801
110.0966 1595.1 10
111.0803 2150.1 14
112.0757 17991.4 121
113.0837 1201.6 8
114.0913 148200.7 999
117.0698 6607.8 44
119.0855 28145.5 189
121.0648 2828 19
121.1011 45724.7 308
123.0803 4672.3 31
123.1168 1905 12
124.1121 5800.3 39
125.0964 1375 9
126.1278 4891 32
129.0696 4864.1 32
130.0777 2251.7 15
131.0855 17306.6 116
133.0646 1411 9
133.1012 22922.4 154
135.0803 4221.6 28
135.1167 3728.5 25
137.096 1511.1 10
140.1071 3188.1 21
142.0781 3556.1 23
143.0856 13963.8 94
145.1012 55202.2 372
147.0804 7424.6 50
147.1168 11139.9 75
149.0961 33567.4 226
151.1117 2755.6 18
155.0855 6322.7 42
156.0931 4088.7 27
157.1012 29062.4 195
159.0805 3254.6 21
159.1168 13165.5 88
161.0961 3755 25
163.1118 2673.9 18
167.0855 1881.8 12
168.0937 1137.7 7
169.1012 7786.8 52
170.1083 1824.4 12
171.0801 1346.6 9
171.1169 14013.4 94
173.0961 11372.7 76
173.1323 6701.4 45
175.1118 24589.4 165
179.0859 1685.7 11
180.0932 1104.9 7
181.1011 4298.2 28
183.117 9099.8 61
185.0963 2001.8 13
185.1326 4663.6 31
187.1118 5861.2 39
187.148 1291.4 8
189.1274 5927.1 39
193.1011 3471.7 23
194.1091 1333.7 8
195.1166 8068.4 54
196.1251 1224.3 8
197.0963 1537.2 10
197.1328 5666.9 38
198.104 2855.5 19
199.1118 2568 17
199.1482 6820.8 45
201.1273 1218.6 8
201.1632 1181 7
207.1166 2968.2 20
209.1322 6701.7 45
211.1115 2369.5 15
211.148 5111.2 34
213.1273 2619.4 17
213.1641 3368.8 22
219.1178 1990.5 13
220.125 1427.1 9
221.1328 4919.1 33
223.1487 2845.6 19
225.1642 1807.3 12
227.144 1306.2 8
231.117 1710.9 11
233.1327 3047 20
235.1481 3943.1 26
237.1638 4203.7 28
245.1333 1222.4 8
246.1406 1283.3 8
247.1475 3263 21
249.1641 2527.6 17
253.1592 1699.2 11
260.157 1424 9
265.196 1460.2 9
275.1797 3939.7 26
277.1951 4816.5 32
293.1892 1487.1 10
295.2054 5379.1 36
313.2162 6584.1 44
426.2993 2591.7 17
//
