ACCESSION: MSBNK-NaToxAq-NA003701
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-05o3-7900000000-e5563d2c91bd49bb95de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.69
57.0697 C4H9+ 1 57.0699 -3.14
65.0384 C5H5+ 1 65.0386 -2.49
67.0541 C5H7+ 1 67.0542 -1.26
68.0492 C4H6N+ 1 68.0495 -3.78
69.0334 C4H5O+ 1 69.0335 -0.77
69.0698 C5H9+ 1 69.0699 -0.79
70.0651 C4H8N+ 1 70.0651 -0.96
72.0443 C3H6NO+ 1 72.0444 -1.05
77.0386 C6H5+ 1 77.0386 -0.28
79.0542 C6H7+ 1 79.0542 -0.54
80.0494 C5H6N+ 1 80.0495 -0.45
80.0621 C6H8+ 1 80.0621 0.47
81.0572 C5H7N+ 1 81.0573 -0.96
81.0698 C6H9+ 1 81.0699 -0.72
82.0652 C5H8N+ 1 82.0651 0.67
83.0491 C5H7O+ 1 83.0491 -0.71
84.0807 C5H10N+ 1 84.0808 -0.74
85.0647 C5H9O+ 1 85.0648 -0.88
91.0542 C7H7+ 1 91.0542 -0.79
93.0698 C7H9+ 1 93.0699 -0.9
94.0652 C6H8N+ 1 94.0651 0.27
94.0777 C7H10+ 1 94.0777 0.32
95.0493 C6H7O+ 1 95.0491 1.37
95.0854 C7H11+ 1 95.0855 -0.81
96.0807 C6H10N+ 1 96.0808 -0.85
98.0964 C6H12N+ 1 98.0964 -0.5
100.0758 C5H10NO+ 1 100.0757 1.52
103.0543 C8H7+ 1 103.0542 0.26
105.0698 C8H9+ 1 105.0699 -0.82
106.0778 C8H10+ 1 106.0777 1.07
107.049 C7H7O+ 1 107.0491 -1.49
107.0855 C8H11+ 1 107.0855 -0.65
109.0646 C7H9O+ 1 109.0648 -1.87
109.1011 C8H13+ 1 109.1012 -0.55
112.0757 C6H10NO+ 1 112.0757 -0.07
114.0912 C6H12NO+ 1 114.0913 -0.98
115.0541 C9H7+ 1 115.0542 -1.35
116.0621 C9H8+ 1 116.0621 0.71
117.0698 C9H9+ 1 117.0699 -0.78
119.0855 C9H11+ 1 119.0855 -0.62
121.0648 C8H9O+ 1 121.0648 0.04
121.101 C9H13+ 1 121.1012 -1.22
123.0807 C8H11O+ 1 123.0804 2.36
124.112 C8H14N+ 1 124.1121 -0.28
128.062 C10H8+ 1 128.0621 -0.65
129.0698 C10H9+ 1 129.0699 -0.64
130.0776 C10H10+ 1 130.0777 -0.75
131.0854 C10H11+ 1 131.0855 -0.85
133.0642 C9H9O+ 1 133.0648 -4.32
133.1012 C10H13+ 1 133.1012 -0.14
135.0801 C9H11O+ 1 135.0804 -2.78
140.1072 C8H14NO+ 1 140.107 1.25
141.0698 C11H9+ 1 141.0699 -0.49
142.0776 C11H10+ 1 142.0777 -0.81
143.0854 C11H11+ 1 143.0855 -1.13
144.0567 C10H8O+ 1 144.057 -2.13
144.0929 C11H12+ 1 144.0934 -3.04
145.0648 C10H9O+ 1 145.0648 0.08
145.101 C11H13+ 1 145.1012 -0.92
146.0723 C10H10O+ 1 146.0726 -1.91
147.0802 C10H11O+ 1 147.0804 -1.49
149.0964 C10H13O+ 1 149.0961 1.99
153.0697 C12H9+ 1 153.0699 -1.35
154.0771 C12H10+ 1 154.0777 -3.92
155.0854 C12H11+ 1 155.0855 -1.05
156.0931 C12H12+ 1 156.0934 -1.64
157.101 C12H13+ 1 157.1012 -1.15
158.0727 C11H10O+ 1 158.0726 0.45
159.1165 C12H15+ 1 159.1168 -2.01
160.0875 C11H12O+ 1 160.0883 -4.9
165.0698 C13H9+ 1 165.0699 -0.5
166.0774 C13H10+ 1 166.0777 -2.06
167.0856 C13H11+ 1 167.0855 0.5
168.0932 C13H12+ 1 168.0934 -1.14
169.1012 C13H13+ 1 169.1012 0.13
171.1166 C13H15+ 1 171.1168 -1.57
172.0881 C12H12O+ 1 172.0883 -0.81
173.0961 C12H13O+ 1 173.0961 0.16
175.1115 C12H15O+ 1 175.1117 -1.33
178.0776 C14H10+ 1 178.0777 -0.6
179.0855 C14H11+ 1 179.0855 0.08
180.0933 C14H12+ 1 180.0934 -0.09
181.1011 C14H13+ 1 181.1012 -0.6
182.1091 C14H14+ 1 182.109 0.66
183.0806 C13H11O+ 1 183.0804 1.03
183.1161 C14H15+ 1 183.1168 -4.1
191.0847 C15H11+ 1 191.0855 -4.13
192.0933 C15H12+ 1 192.0934 -0.38
193.101 C15H13+ 1 193.1012 -1.1
194.109 C15H14+ 1 194.109 -0.23
195.1165 C15H15+ 1 195.1168 -1.88
197.1323 C15H17+ 1 197.1325 -1.02
203.0857 C16H11+ 1 203.0855 0.69
205.101 C16H13+ 1 205.1012 -0.67
206.109 C16H14+ 1 206.109 -0.08
207.1166 C16H15+ 1 207.1168 -1.05
209.1319 C16H17+ 1 209.1325 -2.73
217.1014 C17H13+ 1 217.1012 1.1
219.1172 C17H15+ 1 219.1168 1.64
230.1098 C18H14+ 1 230.109 3.43
231.117 C18H15+ 1 231.1168 0.83
233.1327 C18H17+ 1 233.1325 0.89
235.1475 C18H19+ 1 235.1481 -2.69
247.1478 C19H19+ 1 247.1481 -1.27
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
55.0541 4148.9 37
57.0697 3754.3 33
65.0384 4004.9 36
67.0541 107622.9 970
68.0492 2739.3 24
69.0334 2396.7 21
69.0698 11368.2 102
70.0651 15246 137
72.0443 4752.3 42
77.0386 8829.1 79
79.0542 54465.7 491
80.0494 6504.9 58
80.0621 2112 19
81.0572 12922.6 116
81.0698 76104.2 686
82.0652 3421 30
83.0491 14572.9 131
84.0807 83372.1 751
85.0647 26545.2 239
91.0542 74525.2 672
93.0698 50001.3 450
94.0652 3542.4 31
94.0777 2750.7 24
95.0493 2766.7 24
95.0854 14449.9 130
96.0807 29875.9 269
98.0964 5251.9 47
100.0758 1687.1 15
103.0543 7744.7 69
105.0698 110778.8 999
106.0778 2027.5 18
107.049 2331.6 21
107.0855 30317.5 273
109.0646 4235.6 38
109.1011 21928.2 197
112.0757 9278.8 83
114.0912 56099.8 505
115.0541 8187.5 73
116.0621 4684.3 42
117.0698 26204.5 236
119.0855 38973.9 351
121.0648 6258 56
121.101 18553.5 167
123.0807 3762.3 33
124.112 2714.8 24
128.062 17843.4 160
129.0698 28235.1 254
130.0776 23609.8 212
131.0854 25083.8 226
133.0642 2608.7 23
133.1012 13642.6 123
135.0801 2251.7 20
140.1072 2324 20
141.0698 15357.3 138
142.0776 28042.1 252
143.0854 22943.9 206
144.0567 2500.8 22
144.0929 5689.1 51
145.0648 4478.2 40
145.101 26422.9 238
146.0723 2676.6 24
147.0802 5090.4 45
149.0964 3495.3 31
153.0697 7005.6 63
154.0771 4909.7 44
155.0854 16291.5 146
156.0931 11423.3 103
157.101 16934.1 152
158.0727 2749.2 24
159.1165 3977.3 35
160.0875 4091.8 36
165.0698 9969.4 89
166.0774 5204 46
167.0856 7550.2 68
168.0932 5077.3 45
169.1012 12631.3 113
171.1166 4276.2 38
172.0881 2009.5 18
173.0961 3692.7 33
175.1115 6391.5 57
178.0776 4932.7 44
179.0855 9181.9 82
180.0933 3963 35
181.1011 9976 89
182.1091 3118.1 28
183.0806 1880.9 16
183.1161 3909.1 35
191.0847 2998.7 27
192.0933 5349.5 48
193.101 7981 71
194.109 2433.5 21
195.1165 6103.7 55
197.1323 1985.2 17
203.0857 2255.5 20
205.101 6017.6 54
206.109 2783.9 25
207.1166 3897.3 35
209.1319 2681.8 24
217.1014 3594.6 32
219.1172 3295.7 29
230.1098 2204.8 19
231.117 3912.8 35
233.1327 2393.5 21
235.1475 1999.1 18
247.1478 2821.9 25
//
