ACCESSION: MSBNK-NaToxAq-NA002957
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-08i0-2910100000-1927116ca3717e5b8b59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -3.15
57.0697 C4H9+ 1 57.0699 -2.8
67.0542 C5H7+ 1 67.0542 -0.82
69.0698 C5H9+ 1 69.0699 -1.4
70.0651 C4H8N+ 1 70.0651 -0.76
79.0542 C6H7+ 1 79.0542 0.22
81.0699 C6H9+ 1 81.0699 0.11
82.0653 C5H8N+ 1 82.0651 2.09
83.0492 C5H7O+ 1 83.0491 0.47
84.0808 C5H10N+ 1 84.0808 0.2
85.0648 C5H9O+ 1 85.0648 0.16
91.0543 C7H7+ 1 91.0542 0.9
93.0698 C7H9+ 1 93.0699 -0.3
95.0855 C7H11+ 1 95.0855 -0.16
96.0808 C6H10N+ 1 96.0808 0.42
97.0648 C6H9O+ 1 97.0648 0.07
98.0965 C6H12N+ 1 98.0964 0.3
99.0803 C6H11O+ 1 99.0804 -1.28
100.0757 C5H10NO+ 1 100.0757 0.12
101.0597 C5H9O2+ 1 101.0597 -0.05
102.0913 C5H12NO+ 1 102.0913 -0.03
105.0699 C8H9+ 1 105.0699 -0.14
107.0855 C8H11+ 1 107.0855 0.08
109.1012 C8H13+ 1 109.1012 -0.12
110.0962 C7H12N+ 1 110.0964 -2.11
111.0802 C7H11O+ 1 111.0804 -1.9
112.0757 C6H10NO+ 1 112.0757 -0.35
114.0913 C6H12NO+ 1 114.0913 -0.4
117.0699 C9H9+ 1 117.0699 0.04
119.0855 C9H11+ 1 119.0855 -0.08
121.1012 C9H13+ 1 121.1012 -0.2
123.0804 C8H11O+ 1 123.0804 -0.24
123.1172 C9H15+ 1 123.1168 2.72
124.112 C8H14N+ 1 124.1121 -0.9
125.0962 C8H13O+ 1 125.0961 1.23
126.1277 C8H16N+ 1 126.1277 -0.22
129.0695 C10H9+ 1 129.0699 -3.08
131.0855 C10H11+ 1 131.0855 0.11
133.1012 C10H13+ 1 133.1012 -0.11
135.0801 C9H11O+ 1 135.0804 -2.19
135.1168 C10H15+ 1 135.1168 0.12
137.0958 C9H13O+ 1 137.0961 -2.05
140.107 C8H14NO+ 1 140.107 0.39
143.0855 C11H11+ 1 143.0855 -0.37
145.1012 C11H13+ 1 145.1012 -0.07
147.0804 C10H11O+ 1 147.0804 -0.03
147.1168 C11H15+ 1 147.1168 0.11
149.0961 C10H13O+ 1 149.0961 -0.05
151.1116 C10H15O+ 1 151.1117 -0.98
152.144 C10H18N+ 1 152.1434 3.8
155.0852 C12H11+ 1 155.0855 -1.84
157.1011 C12H13+ 1 157.1012 -0.18
159.0803 C11H11O+ 1 159.0804 -0.9
159.1168 C12H15+ 1 159.1168 -0.29
161.0959 C11H13O+ 1 161.0961 -0.9
161.1322 C12H17+ 1 161.1325 -1.71
163.1118 C11H15O+ 1 163.1117 0.23
169.1011 C13H13+ 1 169.1012 -0.28
171.1169 C13H15+ 1 171.1168 0.27
173.0961 C12H13O+ 1 173.0961 0.16
173.1324 C13H17+ 1 173.1325 -0.24
175.1117 C12H15O+ 1 175.1117 -0.35
181.1013 C14H13+ 1 181.1012 0.83
183.1168 C14H15+ 1 183.1168 -0.16
185.0965 C13H13O+ 1 185.0961 2.05
185.1324 C14H17+ 1 185.1325 -0.23
187.1118 C13H15O+ 1 187.1117 0.57
187.1484 C14H19+ 1 187.1481 1.58
189.1276 C13H17O+ 1 189.1274 1.3
193.1017 C15H13+ 1 193.1012 2.74
195.1173 C15H15+ 1 195.1168 2.33
197.1326 C15H17+ 1 197.1325 0.61
198.1042 C14H14O+ 1 198.1039 1.27
199.1116 C14H15O+ 1 199.1117 -0.96
199.1481 C15H19+ 1 199.1481 -0.31
201.1274 C14H17O+ 1 201.1274 0.2
201.1637 C15H21+ 1 201.1638 -0.53
207.1166 C16H15+ 1 207.1168 -1.25
209.1324 C16H17+ 1 209.1325 -0.51
211.1121 C15H15O+ 1 211.1117 1.63
211.148 C16H19+ 1 211.1481 -0.72
213.1278 C15H17O+ 1 213.1274 1.68
213.1639 C16H21+ 1 213.1638 0.35
215.1425 C15H19O+ 1 215.143 -2.66
221.133 C17H17+ 1 221.1325 2.17
223.148 C17H19+ 1 223.1481 -0.45
225.1278 C16H17O+ 1 225.1274 1.62
225.1644 C17H21+ 1 225.1638 2.93
227.1433 C16H19O+ 1 227.143 1.13
233.1322 C18H17+ 1 233.1325 -1.17
235.1482 C18H19+ 1 235.1481 0.21
237.1639 C18H21+ 1 237.1638 0.47
239.1791 C18H23+ 1 239.1794 -1.44
247.148 C19H19+ 1 247.1481 -0.43
249.1633 C19H21+ 1 249.1638 -2
251.1798 C19H23+ 1 251.1794 1.49
253.1592 C18H21O+ 1 253.1587 2.02
255.1742 C18H23O+ 1 255.1743 -0.37
263.1797 C20H23+ 1 263.1794 1.06
265.1956 C20H25+ 1 265.1951 2.11
275.1793 C21H23+ 1 275.1794 -0.42
277.1951 C21H25+ 1 277.1951 -0.07
283.2062 C20H27O+ 1 283.2056 2.07
289.1955 C22H25+ 1 289.1951 1.62
293.1902 C21H25O+ 1 293.19 0.73
295.2056 C21H27O+ 1 295.2056 -0.3
311.2006 C21H27O2+ 1 311.2006 0.06
313.2164 C21H29O2+ 1 313.2162 0.47
325.2167 C22H29O2+ 1 325.2162 1.48
335.2022 C23H27O2+ 1 335.2006 4.97
336.2089 C23H28O2+ 1 336.2084 1.57
349.2157 C24H29O2+ 1 349.2162 -1.55
351.2324 C24H31O2+ 1 351.2319 1.6
379.2637 C26H35O2+ 1 379.2632 1.37
391.2632 C27H35O2+ 1 391.2632 -0.01
408.2898 C27H38NO2+ 1 408.2897 0.27
426.3002 C27H40NO3+ 1 426.3003 -0.15
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
55.0541 1294.4 6
57.0697 1309.5 6
67.0542 32652.2 160
69.0698 2066.5 10
70.0651 7068.9 34
79.0542 3524.8 17
81.0699 30962.4 151
82.0653 1789.3 8
83.0492 10059.5 49
84.0808 68309.1 334
85.0648 28930.9 141
91.0543 4068.7 19
93.0698 9687.1 47
95.0855 11413.8 55
96.0808 10857.7 53
97.0648 2142.4 10
98.0965 9303.6 45
99.0803 1464.7 7
100.0757 6066.6 29
101.0597 2669.6 13
102.0913 23708.5 116
105.0699 13077.7 64
107.0855 18615 91
109.1012 169734.2 831
110.0962 1496.3 7
111.0802 1978.8 9
112.0757 18133.1 88
114.0913 203849.1 999
117.0699 2580.4 12
119.0855 13786.6 67
121.1012 27256.2 133
123.0804 3230.8 15
123.1172 2058.3 10
124.112 4709.2 23
125.0962 2651.3 12
126.1277 29931.4 146
129.0695 1866.5 9
131.0855 9714.7 47
133.1012 14985.4 73
135.0801 3953 19
135.1168 5295.4 25
137.0958 2674.6 13
140.107 5422.6 26
143.0855 5495.7 26
145.1012 46612.2 228
147.0804 4451.2 21
147.1168 13876.7 68
149.0961 46365.8 227
151.1116 3905.5 19
152.144 1327.3 6
155.0852 2246.7 11
157.1011 19906.4 97
159.0803 1568.2 7
159.1168 11723.8 57
161.0959 3143 15
161.1322 1655.8 8
163.1118 5486.9 26
169.1011 4500.8 22
171.1169 9800.1 48
173.0961 9122.4 44
173.1324 7359.2 36
175.1117 18560.1 90
181.1013 3396.3 16
183.1168 5067.3 24
185.0965 1422.6 6
185.1324 4675.7 22
187.1118 6120.8 29
187.1484 1998 9
189.1276 5282.1 25
193.1017 1963.4 9
195.1173 4885.7 23
197.1326 5071.1 24
198.1042 1653.1 8
199.1116 2657.5 13
199.1481 7903.7 38
201.1274 3068.2 15
201.1637 2531.7 12
207.1166 1519.2 7
209.1324 6420.4 31
211.1121 3405 16
211.148 7058.9 34
213.1278 4317.9 21
213.1639 8759.4 42
215.1425 1475.9 7
221.133 1893.1 9
223.148 2951.6 14
225.1278 1613.4 7
225.1644 2638.8 12
227.1433 3082 15
233.1322 1738.3 8
235.1482 4544.4 22
237.1639 4292.1 21
239.1791 2314.7 11
247.148 2501.8 12
249.1633 2601.2 12
251.1798 1954 9
253.1592 5182.6 25
255.1742 2244.7 11
263.1797 1643.8 8
265.1956 4132.2 20
275.1793 4233.1 20
277.1951 10689.2 52
283.2062 1796.8 8
289.1955 2481.8 12
293.1902 5737 28
295.2056 16215.7 79
311.2006 7755.2 38
313.2164 57251.2 280
325.2167 1890.9 9
335.2022 1703.3 8
336.2089 1933.2 9
349.2157 1756.8 8
351.2324 3131.3 15
379.2637 2609.2 12
391.2632 3750.2 18
408.2898 10357.6 50
426.3002 130208.9 638
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