ACCESSION: MSBNK-NaToxAq-NA003703
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-05po-7900000000-2fa0eac2d308ded2d040
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.38
57.0698 C4H9+ 1 57.0699 -0.93
65.0385 C5H5+ 1 65.0386 -0.73
67.0542 C5H7+ 1 67.0542 -0.81
69.0333 C4H5O+ 1 69.0335 -2.21
69.0699 C5H9+ 1 69.0699 -0.24
70.0651 C4H8N+ 1 70.0651 -1.07
72.0444 C3H6NO+ 1 72.0444 -0.31
77.0385 C6H5+ 1 77.0386 -1.17
79.0542 C6H7+ 1 79.0542 -0.25
80.0495 C5H6N+ 1 80.0495 -0.16
80.0618 C6H8+ 1 80.0621 -2.86
81.0574 C5H7N+ 1 81.0573 0.64
81.0698 C6H9+ 1 81.0699 -0.34
82.0652 C5H8N+ 1 82.0651 0.67
83.0491 C5H7O+ 1 83.0491 -0.71
84.0808 C5H10N+ 1 84.0808 -0.28
85.0647 C5H9O+ 1 85.0648 -0.61
91.0542 C7H7+ 1 91.0542 -0.62
93.0699 C7H9+ 1 93.0699 -0.16
94.0651 C6H8N+ 1 94.0651 -0.05
94.0775 C7H10+ 1 94.0777 -2.11
95.049 C6H7O+ 1 95.0491 -1.84
95.0855 C7H11+ 1 95.0855 -0.09
96.0807 C6H10N+ 1 96.0808 -0.37
97.0646 C6H9O+ 1 97.0648 -1.71
98.0962 C6H12N+ 1 98.0964 -2.75
103.0541 C8H7+ 1 103.0542 -1.29
105.0698 C8H9+ 1 105.0699 -0.46
106.0778 C8H10+ 1 106.0777 0.63
107.0492 C7H7O+ 1 107.0491 0.43
107.0854 C8H11+ 1 107.0855 -0.93
109.1011 C8H13+ 1 109.1012 -0.97
112.0755 C6H10NO+ 1 112.0757 -1.43
114.0912 C6H12NO+ 1 114.0913 -0.85
115.0541 C9H7+ 1 115.0542 -0.68
116.062 C9H8+ 1 116.0621 -0.8
117.0698 C9H9+ 1 117.0699 -0.59
118.0777 C9H10+ 1 118.0777 -0.38
119.0855 C9H11+ 1 119.0855 -0.05
121.0646 C8H9O+ 1 121.0648 -1.91
121.1011 C9H13+ 1 121.1012 -0.53
123.0804 C8H11O+ 1 123.0804 -0.56
124.1126 C8H14N+ 1 124.1121 4.51
128.062 C10H8+ 1 128.0621 -0.05
129.0698 C10H9+ 1 129.0699 -0.64
130.0777 C10H10+ 1 130.0777 0.08
131.0495 C9H7O+ 1 131.0491 2.82
131.0854 C10H11+ 1 131.0855 -0.74
133.1013 C10H13+ 1 133.1012 0.77
141.0698 C11H9+ 1 141.0699 -0.7
142.0776 C11H10+ 1 142.0777 -0.49
143.0854 C11H11+ 1 143.0855 -1.03
144.0566 C10H8O+ 1 144.057 -2.35
144.0934 C11H12+ 1 144.0934 0.45
145.0649 C10H9O+ 1 145.0648 0.5
145.1012 C11H13+ 1 145.1012 -0.08
147.0805 C10H11O+ 1 147.0804 0.58
148.1117 C10H14N+ 1 148.1121 -2.46
153.0699 C12H9+ 1 153.0699 0.05
154.0774 C12H10+ 1 154.0777 -1.64
155.0855 C12H11+ 1 155.0855 -0.36
156.0928 C12H12+ 1 156.0934 -3.49
157.1008 C12H13+ 1 157.1012 -2.12
158.0726 C11H10O+ 1 158.0726 -0.03
159.0805 C11H11O+ 1 159.0804 0.06
159.117 C12H15+ 1 159.1168 1.06
160.0881 C11H12O+ 1 160.0883 -0.99
165.0698 C13H9+ 1 165.0699 -0.22
166.0776 C13H10+ 1 166.0777 -0.87
167.0855 C13H11+ 1 167.0855 -0.23
168.0934 C13H12+ 1 168.0934 0.04
169.1012 C13H13+ 1 169.1012 0.22
170.1091 C13H14+ 1 170.109 0.57
175.1121 C12H15O+ 1 175.1117 1.99
178.0776 C14H10+ 1 178.0777 -0.6
179.0855 C14H11+ 1 179.0855 -0.18
180.0931 C14H12+ 1 180.0934 -1.28
181.101 C14H13+ 1 181.1012 -0.77
183.1164 C14H15+ 1 183.1168 -2.35
191.0851 C15H11+ 1 191.0855 -2.29
192.0931 C15H12+ 1 192.0934 -1.41
193.1011 C15H13+ 1 193.1012 -0.3
195.1172 C15H15+ 1 195.1168 2.11
203.0847 C16H11+ 1 203.0855 -3.96
204.094 C16H12+ 1 204.0934 3.15
205.1007 C16H13+ 1 205.1012 -2.53
207.1166 C16H15+ 1 207.1168 -1.27
217.1013 C17H13+ 1 217.1012 0.75
219.1171 C17H15+ 1 219.1168 1.29
231.1166 C18H15+ 1 231.1168 -0.82
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
55.054 1655 22
57.0698 1963 26
65.0385 2247.4 30
67.0542 58496.3 797
69.0333 1792.7 24
69.0699 8245.8 112
70.0651 9672.7 131
72.0444 3444.5 46
77.0385 9602.3 130
79.0542 38634.4 526
80.0495 7026.4 95
80.0618 1543.1 21
81.0574 9032.6 123
81.0698 40161.9 547
82.0652 3321.5 45
83.0491 9586 130
84.0808 52587.4 717
85.0647 11584.7 157
91.0542 60371 823
93.0699 26893.1 366
94.0651 3144.7 42
94.0775 1893.3 25
95.049 1513.4 20
95.0855 6445.8 87
96.0807 14130 192
97.0646 1390.7 18
98.0962 1661.6 22
103.0541 5970 81
105.0698 73259.4 999
106.0778 2711.4 36
107.0492 2264 30
107.0854 13379.9 182
109.1011 6138.5 83
112.0755 3152.5 42
114.0912 20038 273
115.0541 11730.1 159
116.062 5131.5 69
117.0698 18666.8 254
118.0777 2616.1 35
119.0855 20806 283
121.0646 2743.2 37
121.1011 4471.7 60
123.0804 1436.7 19
124.1126 1300.2 17
128.062 15513.1 211
129.0698 20633.3 281
130.0777 14036 191
131.0495 1370.5 18
131.0854 12839.1 175
133.1013 5691.6 77
141.0698 15504.6 211
142.0776 20996.9 286
143.0854 13175.9 179
144.0566 1163.6 15
144.0934 2694.4 36
145.0649 3071.5 41
145.1012 9445.8 128
147.0805 2195.8 29
148.1117 1227.8 16
153.0699 6415.9 87
154.0774 4489.5 61
155.0855 10921 148
156.0928 4714.5 64
157.1008 6261.8 85
158.0726 1538.4 20
159.0805 1539.2 20
159.117 2148.2 29
160.0881 2090.2 28
165.0698 8371.6 114
166.0776 3412.6 46
167.0855 7070.9 96
168.0934 3873 52
169.1012 6657.2 90
170.1091 1421.1 19
175.1121 1673.2 22
178.0776 3975.5 54
179.0855 7678.1 104
180.0931 3041.5 41
181.101 5489.2 74
183.1164 1879 25
191.0851 3591.1 48
192.0931 3597 49
193.1011 3830.9 52
195.1172 2361.6 32
203.0847 2183.4 29
204.094 1529.3 20
205.1007 2807.9 38
207.1166 2594.8 35
217.1013 3030.3 41
219.1171 1651.7 22
231.1166 2033.8 27
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