ACCESSION: MSBNK-NaToxAq-NA003699
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-07cu-6900000000-3a9954b4b25503c7c4d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.37
57.0698 C4H9+ 1 57.0699 -0.8
67.0542 C5H7+ 1 67.0542 -0.81
68.0494 C4H6N+ 1 68.0495 -0.98
69.0335 C4H5O+ 1 69.0335 -0.55
69.0698 C5H9+ 1 69.0699 -1.01
70.0651 C4H8N+ 1 70.0651 -1.07
72.0443 C3H6NO+ 1 72.0444 -1.37
77.0386 C6H5+ 1 77.0386 -0.28
79.0542 C6H7+ 1 79.0542 -0.35
80.0495 C5H6N+ 1 80.0495 0.32
81.0573 C5H7N+ 1 81.0573 0.36
81.0699 C6H9+ 1 81.0699 -0.15
82.0651 C5H8N+ 1 82.0651 -0.54
83.0491 C5H7O+ 1 83.0491 -0.07
84.0807 C5H10N+ 1 84.0808 -0.37
85.0648 C5H9O+ 1 85.0648 -0.25
91.0542 C7H7+ 1 91.0542 -0.37
93.0699 C7H9+ 1 93.0699 -0.24
94.0651 C6H8N+ 1 94.0651 -0.78
94.0778 C7H10+ 1 94.0777 0.89
95.0855 C7H11+ 1 95.0855 -0.73
96.0808 C6H10N+ 1 96.0808 -0.21
98.0964 C6H12N+ 1 98.0964 -0.73
100.0757 C5H10NO+ 1 100.0757 -0.31
103.0544 C8H7+ 1 103.0542 1.37
105.0698 C8H9+ 1 105.0699 -0.31
106.0777 C8H10+ 1 106.0777 0.27
107.0493 C7H7O+ 1 107.0491 1.21
107.0855 C8H11+ 1 107.0855 -0.29
109.0647 C7H9O+ 1 109.0648 -0.68
109.1011 C8H13+ 1 109.1012 -0.34
110.0964 C7H12N+ 1 110.0964 -0.16
112.0757 C6H10NO+ 1 112.0757 -0.34
114.0913 C6H12NO+ 1 114.0913 -0.65
115.0541 C9H7+ 1 115.0542 -0.88
116.0619 C9H8+ 1 116.0621 -1
117.0698 C9H9+ 1 117.0699 -0.46
119.0855 C9H11+ 1 119.0855 -0.24
121.0647 C8H9O+ 1 121.0648 -0.78
121.1011 C9H13+ 1 121.1012 -0.47
123.0803 C8H11O+ 1 123.0804 -1.18
124.1119 C8H14N+ 1 124.1121 -1.51
128.0619 C10H8+ 1 128.0621 -1.01
129.0698 C10H9+ 1 129.0699 -0.4
130.0777 C10H10+ 1 130.0777 -0.16
131.0854 C10H11+ 1 131.0855 -0.74
133.0645 C9H9O+ 1 133.0648 -1.91
133.1012 C10H13+ 1 133.1012 -0.14
135.0803 C9H11O+ 1 135.0804 -0.75
140.107 C8H14NO+ 1 140.107 0.05
141.0697 C11H9+ 1 141.0699 -1.35
142.0776 C11H10+ 1 142.0777 -0.49
143.0854 C11H11+ 1 143.0855 -0.6
144.0929 C11H12+ 1 144.0934 -3.04
145.0646 C10H9O+ 1 145.0648 -1.07
145.1011 C11H13+ 1 145.1012 -0.19
146.072 C10H10O+ 1 146.0726 -4.31
147.0805 C10H11O+ 1 147.0804 0.07
147.1168 C11H15+ 1 147.1168 -0.41
149.0961 C10H13O+ 1 149.0961 -0.05
153.0698 C12H9+ 1 153.0699 -0.35
154.0775 C12H10+ 1 154.0777 -1.05
155.0854 C12H11+ 1 155.0855 -0.66
156.0931 C12H12+ 1 156.0934 -1.93
157.0647 C11H9O+ 1 157.0648 -0.61
157.1011 C12H13+ 1 157.1012 -0.66
158.0723 C11H10O+ 1 158.0726 -1.86
159.0805 C11H11O+ 1 159.0804 0.06
159.1168 C12H15+ 1 159.1168 0.01
160.0882 C11H12O+ 1 160.0883 -0.23
161.0964 C11H13O+ 1 161.0961 1.94
165.0696 C13H9+ 1 165.0699 -1.7
166.0776 C13H10+ 1 166.0777 -0.41
167.0856 C13H11+ 1 167.0855 0.41
168.093 C13H12+ 1 168.0934 -1.87
169.101 C13H13+ 1 169.1012 -0.87
170.1082 C13H14+ 1 170.109 -4.63
171.0797 C12H11O+ 1 171.0804 -4.29
171.1167 C13H15+ 1 171.1168 -0.77
173.0962 C12H13O+ 1 173.0961 0.43
175.1117 C12H15O+ 1 175.1117 -0.37
178.0778 C14H10+ 1 178.0777 0.77
179.0857 C14H11+ 1 179.0855 0.93
180.0931 C14H12+ 1 180.0934 -1.53
181.1011 C14H13+ 1 181.1012 -0.43
182.1091 C14H14+ 1 182.109 0.57
183.0808 C13H11O+ 1 183.0804 1.95
183.1167 C14H15+ 1 183.1168 -0.52
185.1321 C14H17+ 1 185.1325 -1.92
191.085 C15H11+ 1 191.0855 -2.85
192.093 C15H12+ 1 192.0934 -1.57
193.1013 C15H13+ 1 193.1012 0.56
194.109 C15H14+ 1 194.109 0.01
195.1169 C15H15+ 1 195.1168 0.24
197.0965 C14H13O+ 1 197.0961 2.05
197.1329 C15H17+ 1 197.1325 2.16
205.1012 C16H13+ 1 205.1012 0.3
206.1092 C16H14+ 1 206.109 0.73
207.1169 C16H15+ 1 207.1168 0.35
208.1252 C16H16+ 1 208.1247 2.4
209.1327 C16H17+ 1 209.1325 1.21
217.1011 C17H13+ 1 217.1012 -0.44
219.1169 C17H15+ 1 219.1168 0.52
221.1323 C17H17+ 1 221.1325 -0.94
231.1166 C18H15+ 1 231.1168 -0.95
233.1327 C18H17+ 1 233.1325 0.95
235.1475 C18H19+ 1 235.1481 -2.56
245.1328 C19H17+ 1 245.1325 1.27
247.1483 C19H19+ 1 247.1481 0.58
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
55.0542 3378.8 24
57.0698 4744.1 33
67.0542 139856.4 999
68.0494 2644.1 18
69.0335 2930.5 20
69.0698 16770.5 119
70.0651 22988.4 164
72.0443 6501.9 46
77.0386 6546.3 46
79.0542 55670.9 397
80.0495 5616.3 40
81.0573 9022.7 64
81.0699 101940.3 728
82.0651 6726.7 48
83.0491 25931.8 185
84.0807 126264.6 901
85.0648 44333.6 316
91.0542 63737.9 455
93.0699 67026.9 478
94.0651 4692.8 33
94.0778 3306.4 23
95.0855 24104.4 172
96.0808 46753.1 333
98.0964 7719.3 55
100.0757 3002.7 21
103.0544 4625.2 33
105.0698 122579.6 875
106.0777 2587.3 18
107.0493 3005.9 21
107.0855 51437.9 367
109.0647 3475.7 24
109.1011 67050.6 478
110.0964 3253.9 23
112.0757 21049.1 150
114.0913 123015.3 878
115.0541 4578.2 32
116.0619 4212.1 30
117.0698 32384.8 231
119.0855 58380.8 417
121.0647 7077.2 50
121.1011 43771.3 312
123.0803 7414.5 52
124.1119 4600.8 32
128.0619 11500.5 82
129.0698 25482.1 182
130.0777 21948.6 156
131.0854 39165.4 279
133.0645 2950.9 21
133.1012 28606 204
135.0803 4582.2 32
140.107 3439 24
141.0697 9601.7 68
142.0776 29192.2 208
143.0854 30409.7 217
144.0929 7082.8 50
145.0646 6276.2 44
145.1011 64483 460
146.072 1729.5 12
147.0805 7716.1 55
147.1168 4815.7 34
149.0961 10553 75
153.0698 5675.8 40
154.0775 6781.4 48
155.0854 17126.7 122
156.0931 12601.3 90
157.0647 2246.3 16
157.1011 35146.4 251
158.0723 6033.4 43
159.0805 5233.8 37
159.1168 10813.4 77
160.0882 3735.1 26
161.0964 1817.4 12
165.0696 5822.5 41
166.0776 2715.7 19
167.0856 6357.8 45
168.093 6198.1 44
169.101 16647.1 118
170.1082 4873.8 34
171.0797 3106.4 22
171.1167 11871.7 84
173.0962 9444 67
175.1117 15520.5 110
178.0778 2927 20
179.0857 10077.7 71
180.0931 5476.1 39
181.1011 12846 91
182.1091 4058.9 28
183.0808 3429.2 24
183.1167 8563.6 61
185.1321 4072 29
191.085 1582.5 11
192.093 3658.9 26
193.1013 10104.2 72
194.109 6933.6 49
195.1169 8864.6 63
197.0965 3383.7 24
197.1329 2565.8 18
205.1012 4591.6 32
206.1092 2724.9 19
207.1169 5589.7 39
208.1252 2584.2 18
209.1327 3829.6 27
217.1011 2884.2 20
219.1169 7520.8 53
221.1323 6436.7 45
231.1166 4888.7 34
233.1327 4244.9 30
235.1475 2907.9 20
245.1328 4279.6 30
247.1483 6517.9 46
//
