ACCESSION: MSBNK-NaToxAq-NA003329
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-0bu1-3900000000-7766fa927e44ea218f36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.68
57.0698 C4H9+ 1 57.0699 -1.49
67.0542 C5H7+ 1 67.0542 -0.51
69.0335 C4H5O+ 1 69.0335 -0.14
69.0699 C5H9+ 1 69.0699 0.07
70.0651 C4H8N+ 1 70.0651 -0.32
72.0443 C3H6NO+ 1 72.0444 -1.36
79.0543 C6H7+ 1 79.0542 0.99
81.0699 C6H9+ 1 81.0699 0.14
82.0651 C5H8N+ 1 82.0651 0.23
83.0492 C5H7O+ 1 83.0491 0.53
84.0808 C5H10N+ 1 84.0808 0.13
85.0648 C5H9O+ 1 85.0648 0.15
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.16
95.0855 C7H11+ 1 95.0855 0.21
96.0808 C6H10N+ 1 96.0808 0.15
97.0647 C6H9O+ 1 97.0648 -0.57
98.0964 C6H12N+ 1 98.0964 -0.08
99.0442 C5H7O2+ 1 99.0441 1.31
99.0806 C6H11O+ 1 99.0804 1.14
100.0757 C5H10NO+ 1 100.0757 0.25
101.0596 C5H9O2+ 1 101.0597 -0.67
102.0913 C5H12NO+ 1 102.0913 -0.04
105.0699 C8H9+ 1 105.0699 0.28
107.0855 C8H11+ 1 107.0855 0.22
109.1012 C8H13+ 1 109.1012 -0.06
110.0965 C7H12N+ 1 110.0964 0.33
111.0803 C7H11O+ 1 111.0804 -0.92
112.0757 C6H10NO+ 1 112.0757 0.14
113.0837 C6H11NO+ 1 113.0835 2.04
114.0913 C6H12NO+ 1 114.0913 -0.24
117.0699 C9H9+ 1 117.0699 0.08
119.0855 C9H11+ 1 119.0855 0.16
121.1012 C9H13+ 1 121.1012 -0.07
123.0806 C8H11O+ 1 123.0804 0.88
123.1167 C9H15+ 1 123.1168 -1.11
124.112 C8H14N+ 1 124.1121 -0.39
125.096 C8H13O+ 1 125.0961 -0.64
126.1277 C8H16N+ 1 126.1277 -0.2
129.0698 C10H9+ 1 129.0699 -0.64
130.0776 C10H10+ 1 130.0777 -0.4
131.0855 C10H11+ 1 131.0855 -0.16
133.0647 C9H9O+ 1 133.0648 -0.32
133.1012 C10H13+ 1 133.1012 0.3
135.0804 C9H11O+ 1 135.0804 0.02
135.1169 C10H15+ 1 135.1168 0.64
137.0965 C9H13O+ 1 137.0961 3.03
140.107 C8H14NO+ 1 140.107 0.02
141.0696 C11H9+ 1 141.0699 -1.92
142.0775 C11H10+ 1 142.0777 -1.7
143.0855 C11H11+ 1 143.0855 -0.1
144.093 C11H12+ 1 144.0934 -2.75
145.1012 C11H13+ 1 145.1012 0.2
147.0806 C10H11O+ 1 147.0804 1.28
147.1169 C11H15+ 1 147.1168 0.6
149.0961 C10H13O+ 1 149.0961 0.12
151.1118 C10H15O+ 1 151.1117 0.61
155.0856 C12H11+ 1 155.0855 0.5
156.0937 C12H12+ 1 156.0934 1.96
157.1012 C12H13+ 1 157.1012 0.19
159.0809 C11H11O+ 1 159.0804 2.92
159.1169 C12H15+ 1 159.1168 0.66
161.0962 C11H13O+ 1 161.0961 0.7
163.1121 C11H15O+ 1 163.1117 2.37
167.0855 C13H11+ 1 167.0855 -0.31
168.0926 C13H12+ 1 168.0934 -4.4
169.1012 C13H13+ 1 169.1012 -0.04
171.0803 C12H11O+ 1 171.0804 -0.79
171.1168 C13H15+ 1 171.1168 0.05
173.0962 C12H13O+ 1 173.0961 0.73
173.1325 C13H17+ 1 173.1325 0.15
175.1118 C12H15O+ 1 175.1117 0.47
181.1011 C14H13+ 1 181.1012 -0.34
183.117 C14H15+ 1 183.1168 0.85
185.0961 C13H13O+ 1 185.0961 -0.18
185.1326 C14H17+ 1 185.1325 0.52
187.1117 C13H15O+ 1 187.1117 -0.24
187.1479 C14H19+ 1 187.1481 -1.11
189.1276 C13H17O+ 1 189.1274 0.98
193.1009 C15H13+ 1 193.1012 -1.37
195.1167 C15H15+ 1 195.1168 -0.49
196.1253 C15H16+ 1 196.1247 3.48
197.0959 C14H13O+ 1 197.0961 -1.07
197.1325 C15H17+ 1 197.1325 0.13
198.1037 C14H14O+ 1 198.1039 -1.22
199.1118 C14H15O+ 1 199.1117 0.17
199.148 C15H19+ 1 199.1481 -0.57
201.1277 C14H17O+ 1 201.1274 1.6
201.1638 C15H21+ 1 201.1638 -0.11
205.1018 C16H13+ 1 205.1012 3
207.1167 C16H15+ 1 207.1168 -0.64
209.1324 C16H17+ 1 209.1325 -0.13
211.1119 C15H15O+ 1 211.1117 0.99
211.1481 C16H19+ 1 211.1481 -0.21
213.1274 C15H17O+ 1 213.1274 0.04
213.1638 C16H21+ 1 213.1638 -0.07
219.1173 C17H15+ 1 219.1168 2.06
221.1326 C17H17+ 1 221.1325 0.45
223.148 C17H19+ 1 223.1481 -0.38
225.1637 C17H21+ 1 225.1638 -0.31
227.1429 C16H19O+ 1 227.143 -0.82
231.1163 C18H15+ 1 231.1168 -2.1
233.1328 C18H17+ 1 233.1325 1.52
235.1477 C18H19+ 1 235.1481 -1.67
237.1632 C18H21+ 1 237.1638 -2.35
247.148 C19H19+ 1 247.1481 -0.34
249.1649 C19H21+ 1 249.1638 4.58
253.1587 C18H21O+ 1 253.1587 -0.13
260.1561 C20H20+ 1 260.156 0.6
265.1945 C20H25+ 1 265.1951 -2.3
275.1794 C21H23+ 1 275.1794 0.08
277.195 C21H25+ 1 277.1951 -0.24
293.1905 C21H25O+ 1 293.19 1.7
295.2057 C21H27O+ 1 295.2056 0.26
313.2162 C21H29O2+ 1 313.2162 0.11
426.2999 C27H40NO3+ 1 426.3003 -0.9
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
55.0541 2427.4 11
57.0698 2952.9 13
67.0542 68066.3 313
69.0335 1041.2 4
69.0699 4374.8 20
70.0651 11187 51
72.0443 1914.7 8
79.0543 8653 39
81.0699 60369.3 278
82.0651 3264.2 15
83.0492 16383.4 75
84.0808 89533.3 412
85.0648 45334.7 208
91.0543 9891.3 45
93.0699 26257.9 120
95.0855 20737 95
96.0808 22596.8 104
97.0647 4049.2 18
98.0964 11721.7 53
99.0442 1748.5 8
99.0806 1490.1 6
100.0757 6430.9 29
101.0596 3059.2 14
102.0913 18175.6 83
105.0699 32710.5 150
107.0855 37548 172
109.1012 187235.8 862
110.0965 1981.3 9
111.0803 1922.4 8
112.0757 22984.1 105
113.0837 1380.8 6
114.0913 216863.6 999
117.0699 5777.8 26
119.0855 27718.5 127
121.1012 53524.4 246
123.0806 5912.9 27
123.1167 3355.2 15
124.112 5522.2 25
125.096 3340.7 15
126.1277 13595.9 62
129.0698 4813.9 22
130.0776 1306 6
131.0855 18332.4 84
133.0647 1435.8 6
133.1012 27626.3 127
135.0804 5803.2 26
135.1169 5776.2 26
137.0965 1794.6 8
140.107 5587.6 25
141.0696 1138.8 5
142.0775 2528.2 11
143.0855 14276.7 65
144.093 1308.2 6
145.1012 67017.7 308
147.0806 9206.9 42
147.1169 17640.6 81
149.0961 53010.6 244
151.1118 4197.6 19
155.0856 5988.5 27
156.0937 1951.1 8
157.1012 32747.7 150
159.0809 2123.9 9
159.1169 18142.9 83
161.0962 6880.9 31
163.1121 3633.9 16
167.0855 1409.7 6
168.0926 1261.6 5
169.1012 10171.6 46
171.0803 2306.7 10
171.1168 16308.5 75
173.0962 15830.1 72
173.1325 8370.9 38
175.1118 32495.7 149
181.1011 7555.2 34
183.117 9925.1 45
185.0961 3644.6 16
185.1326 5874.1 27
187.1117 9383.3 43
187.1479 1876.5 8
189.1276 5557.7 25
193.1009 3703.9 17
195.1167 9774.5 45
196.1253 1833.6 8
197.0959 3561.6 16
197.1325 6306 29
198.1037 3576 16
199.1118 4097.4 18
199.148 8922.8 41
201.1277 3133.3 14
201.1638 1645.5 7
205.1018 1060 4
207.1167 3205 14
209.1324 7550.5 34
211.1119 3712.2 17
211.1481 8498.4 39
213.1274 3665 16
213.1638 9171 42
219.1173 2458.6 11
221.1326 5701.9 26
223.148 3850.3 17
225.1637 3213.1 14
227.1429 3398.5 15
231.1163 1146.2 5
233.1328 2395.2 11
235.1477 6110.3 28
237.1632 4567.8 21
247.148 1755.8 8
249.1649 3038.7 13
253.1587 3369.1 15
260.1561 1640.9 7
265.1945 3022.8 13
275.1794 6102.3 28
277.195 8632.3 39
293.1905 3918.9 18
295.2057 8595 39
313.2162 18470 85
426.2999 16781.9 77
//
