ACCESSION: MSBNK-NaToxAq-NA002958
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 8.928 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$SPLASH: splash10-08gj-2910000000-f932582e758d7333b502
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.49
57.0699 C4H9+ 1 57.0699 1.01
67.0542 C5H7+ 1 67.0542 -0.82
69.0699 C5H9+ 1 69.0699 0.81
70.0651 C4H8N+ 1 70.0651 -0.66
79.0544 C6H7+ 1 79.0542 1.86
81.0699 C6H9+ 1 81.0699 0.3
82.0653 C5H8N+ 1 82.0651 1.53
83.0491 C5H7O+ 1 83.0491 0.1
84.0808 C5H10N+ 1 84.0808 0.29
85.0648 C5H9O+ 1 85.0648 0.43
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.19
95.0855 C7H11+ 1 95.0855 0
96.0808 C6H10N+ 1 96.0808 0.34
97.0648 C6H9O+ 1 97.0648 0.46
98.0965 C6H12N+ 1 98.0964 1
99.0802 C6H11O+ 1 99.0804 -1.97
100.0757 C5H10NO+ 1 100.0757 0.43
101.0596 C5H9O2+ 1 101.0597 -0.8
102.0914 C5H12NO+ 1 102.0913 1.02
105.0699 C8H9+ 1 105.0699 0.22
107.0856 C8H11+ 1 107.0855 0.3
109.1012 C8H13+ 1 109.1012 0.16
110.0963 C7H12N+ 1 110.0964 -1.34
111.0805 C7H11O+ 1 111.0804 0.71
112.0757 C6H10NO+ 1 112.0757 0.33
113.0831 C6H11NO+ 1 113.0835 -3.38
114.0913 C6H12NO+ 1 114.0913 -0.13
117.0699 C9H9+ 1 117.0699 -0.16
119.0856 C9H11+ 1 119.0855 0.56
121.1012 C9H13+ 1 121.1012 0.12
123.0801 C8H11O+ 1 123.0804 -2.6
123.1167 C9H15+ 1 123.1168 -0.68
124.112 C8H14N+ 1 124.1121 -0.29
125.0963 C8H13O+ 1 125.0961 1.53
126.1277 C8H16N+ 1 126.1277 -0.34
129.0702 C10H9+ 1 129.0699 2.59
131.0856 C10H11+ 1 131.0855 0.35
133.1012 C10H13+ 1 133.1012 0.12
135.0802 C9H11O+ 1 135.0804 -1.52
135.117 C10H15+ 1 135.1168 1.02
137.0958 C9H13O+ 1 137.0961 -2.05
140.107 C8H14NO+ 1 140.107 0.29
143.0855 C11H11+ 1 143.0855 0.05
145.1012 C11H13+ 1 145.1012 0.35
147.0805 C10H11O+ 1 147.0804 0.28
147.1169 C11H15+ 1 147.1168 0.43
149.0961 C10H13O+ 1 149.0961 0.26
151.1116 C10H15O+ 1 151.1117 -1.18
155.0856 C12H11+ 1 155.0855 0.62
157.1012 C12H13+ 1 157.1012 -0.08
159.0808 C11H11O+ 1 159.0804 1.97
159.1169 C12H15+ 1 159.1168 0.77
161.0962 C11H13O+ 1 161.0961 0.9
161.1326 C12H17+ 1 161.1325 0.75
163.1119 C11H15O+ 1 163.1117 0.88
169.1011 C13H13+ 1 169.1012 -0.64
171.1168 C13H15+ 1 171.1168 0.01
173.0961 C12H13O+ 1 173.0961 -0.02
173.1324 C13H17+ 1 173.1325 -0.16
175.1118 C12H15O+ 1 175.1117 0.26
181.1014 C14H13+ 1 181.1012 0.99
183.1168 C14H15+ 1 183.1168 0.09
185.1325 C14H17+ 1 185.1325 0.1
187.1117 C13H15O+ 1 187.1117 -0.24
187.1486 C14H19+ 1 187.1481 2.56
189.1274 C13H17O+ 1 189.1274 -0.15
193.1021 C15H13+ 1 193.1012 4.72
195.1169 C15H15+ 1 195.1168 0.61
197.1324 C15H17+ 1 197.1325 -0.32
198.1045 C14H14O+ 1 198.1039 2.81
199.1119 C14H15O+ 1 199.1117 0.58
199.1483 C15H19+ 1 199.1481 0.84
201.1274 C14H17O+ 1 201.1274 -0.11
207.1168 C16H15+ 1 207.1168 -0.07
209.1325 C16H17+ 1 209.1325 -0.07
211.1122 C15H15O+ 1 211.1117 2.06
211.1483 C16H19+ 1 211.1481 0.94
213.1274 C15H17O+ 1 213.1274 0.18
213.1638 C16H21+ 1 213.1638 0.14
215.1426 C15H19O+ 1 215.143 -2.03
221.1326 C17H17+ 1 221.1325 0.65
223.1481 C17H19+ 1 223.1481 -0.11
225.1637 C17H21+ 1 225.1638 -0.18
227.1434 C16H19O+ 1 227.143 1.66
229.1579 C16H21O+ 1 229.1587 -3.41
233.1323 C18H17+ 1 233.1325 -0.85
235.1486 C18H19+ 1 235.1481 1.96
237.1638 C18H21+ 1 237.1638 -0.11
239.1786 C18H23+ 1 239.1794 -3.42
247.1477 C19H19+ 1 247.1481 -1.72
249.1641 C19H21+ 1 249.1638 1.49
253.1588 C18H21O+ 1 253.1587 0.45
255.1742 C18H23O+ 1 255.1743 -0.61
265.1943 C20H25+ 1 265.1951 -3.07
275.1799 C21H23+ 1 275.1794 1.57
277.1953 C21H25+ 1 277.1951 0.92
289.1958 C22H25+ 1 289.1951 2.57
293.1898 C21H25O+ 1 293.19 -0.63
295.2056 C21H27O+ 1 295.2056 0.01
311.2001 C21H27O2+ 1 311.2006 -1.6
313.2163 C21H29O2+ 1 313.2162 0.27
335.2018 C23H27O2+ 1 335.2006 3.79
349.2157 C24H29O2+ 1 349.2162 -1.47
379.2624 C26H35O2+ 1 379.2632 -2.09
391.2638 C27H35O2+ 1 391.2632 1.71
408.2896 C27H38NO2+ 1 408.2897 -0.33
426.3003 C27H40NO3+ 1 426.3003 0.14
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
55.0541 1698.4 11
57.0699 1387.1 8
67.0542 34432.9 223
69.0699 1762.5 11
70.0651 7718.7 50
79.0544 3571.2 23
81.0699 29669.4 192
82.0653 1537.4 9
83.0491 8720.8 56
84.0808 55173.8 357
85.0648 25515.9 165
91.0542 4182.1 27
93.0699 10745.3 69
95.0855 10674.2 69
96.0808 10901.4 70
97.0648 1762.8 11
98.0965 8811.5 57
99.0802 1424.1 9
100.0757 4599.2 29
101.0596 2085.2 13
102.0914 14194.7 91
105.0699 13284.1 86
107.0856 19276.1 124
109.1012 136017.8 881
110.0963 1556.7 10
111.0805 1893.8 12
112.0757 15867.6 102
113.0831 1340.9 8
114.0913 154164.3 999
117.0699 2394.1 15
119.0856 14619 94
121.1012 32781.6 212
123.0801 1853.3 12
123.1167 1408.3 9
124.112 3515.9 22
125.0963 3578.1 23
126.1277 16695.4 108
129.0702 1841.9 11
131.0856 9229.8 59
133.1012 16699.9 108
135.0802 2750.8 17
135.117 4373.4 28
137.0958 1464.6 9
140.107 4233.7 27
143.0855 6950.8 45
145.1012 42591.2 275
147.0805 4476.4 29
147.1169 13507.2 87
149.0961 36337 235
151.1116 3710.8 24
155.0856 3397.9 22
157.1012 16801.7 108
159.0808 2813.9 18
159.1169 10114.4 65
161.0962 3143.7 20
161.1326 2007.3 13
163.1119 3428.3 22
169.1011 3955.9 25
171.1168 10241.6 66
173.0961 10019.1 64
173.1324 6719.6 43
175.1118 19540 126
181.1014 2192 14
183.1168 6650.1 43
185.1325 4810.9 31
187.1117 5415.7 35
187.1486 1129.8 7
189.1274 3732.1 24
193.1021 1802.5 11
195.1169 5607.9 36
197.1324 4020.4 26
198.1045 1297.3 8
199.1119 2643.7 17
199.1483 8004.1 51
201.1274 1874.8 12
207.1168 2747 17
209.1325 5318.2 34
211.1122 3963.1 25
211.1483 6445 41
213.1274 3130 20
213.1638 5975.8 38
215.1426 1178.7 7
221.1326 2469.9 16
223.1481 2653.2 17
225.1637 2874.1 18
227.1434 2033.4 13
229.1579 1138.6 7
233.1323 2002.8 12
235.1486 2000.7 12
237.1638 3272.4 21
239.1786 1717.8 11
247.1477 1480.6 9
249.1641 2165.8 14
253.1588 2782.5 18
255.1742 1360.6 8
265.1943 2590.2 16
275.1799 3936.6 25
277.1953 6873.2 44
289.1958 1477.5 9
293.1898 3455.5 22
295.2056 10616.3 68
311.2001 4052.2 26
313.2163 24038.4 155
335.2018 1444.3 9
349.2157 1961.5 12
379.2624 2530.5 16
391.2638 2286.7 14
408.2896 5830.7 37
426.3003 38637 250
//
