ACCESSION: MSBNK-NaToxAq-NA003702
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-05nf-7900000000-54c9d68ab0d2f3a0e61f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.34
57.0698 C4H9+ 1 57.0699 -1.74
65.0384 C5H5+ 1 65.0386 -2.73
67.0542 C5H7+ 1 67.0542 -1.04
69.0335 C4H5O+ 1 69.0335 0.44
69.0698 C5H9+ 1 69.0699 -0.68
70.0651 C4H8N+ 1 70.0651 -0.63
72.0443 C3H6NO+ 1 72.0444 -1.05
77.0386 C6H5+ 1 77.0386 -0.28
79.0542 C6H7+ 1 79.0542 -0.15
80.0495 C5H6N+ 1 80.0495 -0.07
81.0573 C5H7N+ 1 81.0573 -0.49
81.0698 C6H9+ 1 81.0699 -0.53
82.0651 C5H8N+ 1 82.0651 0.29
83.0491 C5H7O+ 1 83.0491 -0.25
84.0807 C5H10N+ 1 84.0808 -0.65
85.0647 C5H9O+ 1 85.0648 -0.61
91.0542 C7H7+ 1 91.0542 -0.54
93.0698 C7H9+ 1 93.0699 -0.57
94.0651 C6H8N+ 1 94.0651 -0.54
94.0776 C7H10+ 1 94.0777 -0.98
95.049 C6H7O+ 1 95.0491 -1.92
95.0853 C7H11+ 1 95.0855 -2.09
96.0807 C6H10N+ 1 96.0808 -0.61
98.0965 C6H12N+ 1 98.0964 1.21
100.0756 C5H10NO+ 1 100.0757 -1.3
103.0542 C8H7+ 1 103.0542 -0.48
105.0698 C8H9+ 1 105.0699 -0.6
106.0776 C8H10+ 1 106.0777 -1.02
107.049 C7H7O+ 1 107.0491 -1.42
107.0855 C8H11+ 1 107.0855 -0.43
109.0647 C7H9O+ 1 109.0648 -0.68
109.1012 C8H13+ 1 109.1012 -0.06
110.0964 C7H12N+ 1 110.0964 -0.23
112.0756 C6H10NO+ 1 112.0757 -0.75
114.0913 C6H12NO+ 1 114.0913 -0.78
115.0541 C9H7+ 1 115.0542 -0.95
116.0621 C9H8+ 1 116.0621 0.06
117.0698 C9H9+ 1 117.0699 -0.85
118.0777 C9H10+ 1 118.0777 0.26
119.0855 C9H11+ 1 119.0855 -0.5
121.0646 C8H9O+ 1 121.0648 -1.78
121.1011 C9H13+ 1 121.1012 -0.97
123.0806 C8H11O+ 1 123.0804 1.67
124.1119 C8H14N+ 1 124.1121 -1.76
128.062 C10H8+ 1 128.0621 -0.77
129.0698 C10H9+ 1 129.0699 -0.76
130.0775 C10H10+ 1 130.0777 -1.22
131.049 C9H7O+ 1 131.0491 -1.14
131.0854 C10H11+ 1 131.0855 -0.85
133.0642 C9H9O+ 1 133.0648 -4.67
133.1011 C10H13+ 1 133.1012 -0.49
135.0806 C9H11O+ 1 135.0804 1.06
141.0698 C11H9+ 1 141.0699 -0.6
142.0777 C11H10+ 1 142.0777 -0.17
143.0853 C11H11+ 1 143.0855 -1.77
144.0568 C10H8O+ 1 144.057 -1.5
144.093 C11H12+ 1 144.0934 -2.51
145.0648 C10H9O+ 1 145.0648 -0.02
145.1011 C11H13+ 1 145.1012 -0.5
146.0726 C10H10O+ 1 146.0726 0.18
147.0805 C10H11O+ 1 147.0804 0.27
147.117 C11H15+ 1 147.1168 1.04
148.1118 C10H14N+ 1 148.1121 -1.53
149.0961 C10H13O+ 1 149.0961 0.05
153.0697 C12H9+ 1 153.0699 -0.95
154.0775 C12H10+ 1 154.0777 -1.35
155.0854 C12H11+ 1 155.0855 -0.56
156.093 C12H12+ 1 156.0934 -2.52
157.0653 C11H9O+ 1 157.0648 2.99
157.101 C12H13+ 1 157.1012 -1.34
158.0725 C11H10O+ 1 158.0726 -0.61
159.0803 C11H11O+ 1 159.0804 -1.19
159.1164 C12H15+ 1 159.1168 -2.49
160.0878 C11H12O+ 1 160.0883 -2.8
165.0697 C13H9+ 1 165.0699 -0.87
166.0776 C13H10+ 1 166.0777 -0.59
167.0855 C13H11+ 1 167.0855 -0.14
168.0932 C13H12+ 1 168.0934 -1.14
169.1009 C13H13+ 1 169.1012 -1.41
171.1162 C13H15+ 1 171.1168 -3.71
172.088 C12H12O+ 1 172.0883 -1.61
173.0956 C12H13O+ 1 173.0961 -2.66
175.1118 C12H15O+ 1 175.1117 0.16
178.0774 C14H10+ 1 178.0777 -1.46
179.0854 C14H11+ 1 179.0855 -0.52
180.0939 C14H12+ 1 180.0934 2.96
181.101 C14H13+ 1 181.1012 -1.11
183.0803 C13H11O+ 1 183.0804 -0.89
183.1171 C14H15+ 1 183.1168 1.23
191.085 C15H11+ 1 191.0855 -2.85
192.0933 C15H12+ 1 192.0934 -0.06
193.101 C15H13+ 1 193.1012 -0.94
194.1098 C15H14+ 1 194.109 4.33
195.1168 C15H15+ 1 195.1168 0
203.0853 C16H11+ 1 203.0855 -0.96
204.0929 C16H12+ 1 204.0934 -2.38
205.1013 C16H13+ 1 205.1012 0.6
206.1094 C16H14+ 1 206.109 1.7
207.1163 C16H15+ 1 207.1168 -2.44
217.1011 C17H13+ 1 217.1012 -0.23
219.1177 C17H15+ 1 219.1168 4.01
221.1323 C17H17+ 1 221.1325 -0.66
230.1099 C18H14+ 1 230.109 4.09
231.1171 C18H15+ 1 231.1168 1.36
245.1324 C19H17+ 1 245.1325 -0.23
247.1472 C19H19+ 1 247.1481 -3.93
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
55.0541 3730.8 40
57.0698 2907.5 31
65.0384 3289.7 36
67.0542 80942.5 887
69.0335 1578.8 17
69.0698 10170.8 111
70.0651 12844.9 140
72.0443 4794.7 52
77.0386 10158.9 111
79.0542 44387 486
80.0495 8124.5 89
81.0573 10807.4 118
81.0698 59532.9 652
82.0651 4399.4 48
83.0491 11009.6 120
84.0807 66067.5 724
85.0647 16058.4 176
91.0542 68102.2 746
93.0698 36479.9 400
94.0651 3678.5 40
94.0776 2269.8 24
95.049 1672.8 18
95.0853 8853.7 97
96.0807 22617.7 248
98.0965 2620.1 28
100.0756 1545.5 16
103.0542 8022.1 87
105.0698 91077.5 999
106.0776 2815.9 30
107.049 2080.2 22
107.0855 17619 193
109.0647 1813.7 19
109.1012 11219.1 123
110.0964 1346.6 14
112.0756 5571.6 61
114.0913 32049.5 351
115.0541 10035.5 110
116.0621 5071.9 55
117.0698 21685 237
118.0777 1839.5 20
119.0855 24860.4 272
121.0646 3397.8 37
121.1011 10400.2 114
123.0806 1855.9 20
124.1119 2779.4 30
128.062 16733.7 183
129.0698 23336.8 255
130.0775 16500.8 180
131.049 1490.4 16
131.0854 17873.7 196
133.0642 1790.2 19
133.1011 9968.4 109
135.0806 1700.5 18
141.0698 13604.7 149
142.0777 23858.2 261
143.0853 17872 196
144.0568 1877.2 20
144.093 3847.3 42
145.0648 4915.5 53
145.1011 16554 181
146.0726 1892 20
147.0805 2829.4 31
147.117 2036 22
148.1118 1317.7 14
149.0961 1337.6 14
153.0697 6616.8 72
154.0775 5655.9 62
155.0854 13410.6 147
156.093 8326.7 91
157.0653 1399.8 15
157.101 11188 122
158.0725 2782.1 30
159.0803 1910.8 20
159.1164 2412 26
160.0878 2324.6 25
165.0697 9379.8 102
166.0776 4059.7 44
167.0855 8749.8 95
168.0932 4950.1 54
169.1009 7587 83
171.1162 2022.5 22
172.088 1298.4 14
173.0956 1785.2 19
175.1118 3090.3 33
178.0774 3409.6 37
179.0854 10816.4 118
180.0939 2791.1 30
181.101 6229 68
183.0803 1613.9 17
183.1171 3333 36
191.085 3391.7 37
192.0933 3455.2 37
193.101 7412.2 81
194.1098 1915.7 21
195.1168 3008 32
203.0853 1751.7 19
204.0929 1448.3 15
205.1013 5046.3 55
206.1094 2534.1 27
207.1163 3405.1 37
217.1011 3985.7 43
219.1177 2826.5 31
221.1323 1387.5 15
230.1099 1531.9 16
231.1171 2272.3 24
245.1324 3427.7 37
247.1472 1974.5 21
//
