ACCESSION: MSBNK-NaToxAq-NA002956
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 8.928 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$SPLASH: splash10-01t9-2911300000-190c03b6be2346c0559f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -1.6
67.0541 C5H7+ 1 67.0542 -1.5
70.065 C4H8N+ 1 70.0651 -1.42
79.0542 C6H7+ 1 79.0542 -0.36
81.0699 C6H9+ 1 81.0699 -0.26
82.0653 C5H8N+ 1 82.0651 1.72
83.0492 C5H7O+ 1 83.0491 0.29
84.0808 C5H10N+ 1 84.0808 -0.16
85.0648 C5H9O+ 1 85.0648 -0.11
91.0543 C7H7+ 1 91.0542 0.65
93.0699 C7H9+ 1 93.0699 -0.14
95.0855 C7H11+ 1 95.0855 0
96.0807 C6H10N+ 1 96.0808 -0.29
97.0648 C6H9O+ 1 97.0648 -0.32
98.0964 C6H12N+ 1 98.0964 0.07
99.0805 C6H11O+ 1 99.0804 0.34
100.0757 C5H10NO+ 1 100.0757 0.5
101.0599 C5H9O2+ 1 101.0597 1.69
102.0913 C5H12NO+ 1 102.0913 -0.33
105.0698 C8H9+ 1 105.0699 -0.87
107.0855 C8H11+ 1 107.0855 -0.06
109.1011 C8H13+ 1 109.1012 -0.33
111.0804 C7H11O+ 1 111.0804 -0.66
112.0757 C6H10NO+ 1 112.0757 -0.28
113.0833 C6H11NO+ 1 113.0835 -1.56
114.0913 C6H12NO+ 1 114.0913 -0.67
117.0699 C9H9+ 1 117.0699 0.23
119.0855 C9H11+ 1 119.0855 -0.08
121.1011 C9H13+ 1 121.1012 -0.39
123.0806 C8H11O+ 1 123.0804 1.24
123.1167 C9H15+ 1 123.1168 -0.93
124.112 C8H14N+ 1 124.1121 -0.78
125.096 C8H13O+ 1 125.0961 -0.85
126.1277 C8H16N+ 1 126.1277 -0.52
129.0697 C10H9+ 1 129.0699 -1.54
131.0855 C10H11+ 1 131.0855 -0.47
133.1011 C10H13+ 1 133.1012 -0.23
135.0808 C9H11O+ 1 135.0804 3
135.1168 C10H15+ 1 135.1168 -0.34
137.0961 C9H13O+ 1 137.0961 -0.16
140.107 C8H14NO+ 1 140.107 0.07
143.0856 C11H11+ 1 143.0855 0.37
145.1012 C11H13+ 1 145.1012 0.03
147.0803 C10H11O+ 1 147.0804 -1.28
147.1167 C11H15+ 1 147.1168 -0.61
149.0961 C10H13O+ 1 149.0961 -0.26
151.1115 C10H15O+ 1 151.1117 -1.28
152.1435 C10H18N+ 1 152.1434 1.09
155.0855 C12H11+ 1 155.0855 0.03
157.1011 C12H13+ 1 157.1012 -0.47
159.1168 C12H15+ 1 159.1168 0.1
161.0959 C11H13O+ 1 161.0961 -1.28
161.1326 C12H17+ 1 161.1325 0.75
163.1118 C11H15O+ 1 163.1117 0.32
169.1013 C13H13+ 1 169.1012 0.98
171.1167 C13H15+ 1 171.1168 -0.98
173.096 C12H13O+ 1 173.0961 -0.37
173.1324 C13H17+ 1 173.1325 -0.24
175.1117 C12H15O+ 1 175.1117 -0.18
183.1169 C14H15+ 1 183.1168 0.17
185.0958 C13H13O+ 1 185.0961 -1.66
185.1321 C14H17+ 1 185.1325 -1.96
187.1118 C13H15O+ 1 187.1117 0.41
187.1483 C14H19+ 1 187.1481 0.93
189.1275 C13H17O+ 1 189.1274 0.5
195.1168 C15H15+ 1 195.1168 -0.17
197.1327 C15H17+ 1 197.1325 0.99
199.1114 C14H15O+ 1 199.1117 -1.8
199.1482 C15H19+ 1 199.1481 0.46
201.1272 C14H17O+ 1 201.1274 -0.86
201.1639 C15H21+ 1 201.1638 0.53
207.1168 C16H15+ 1 207.1168 -0.22
209.1325 C16H17+ 1 209.1325 0.07
211.1111 C15H15O+ 1 211.1117 -3
211.1479 C16H19+ 1 211.1481 -1.01
213.1272 C15H17O+ 1 213.1274 -0.97
213.1639 C16H21+ 1 213.1638 0.64
215.1424 C15H19O+ 1 215.143 -2.95
221.1328 C17H17+ 1 221.1325 1.62
223.1475 C17H19+ 1 223.1481 -2.85
225.1275 C16H17O+ 1 225.1274 0.6
225.1628 C17H21+ 1 225.1638 -4.25
227.1425 C16H19O+ 1 227.143 -2.57
229.1589 C16H21O+ 1 229.1587 0.98
235.1482 C18H19+ 1 235.1481 0.27
237.1636 C18H21+ 1 237.1638 -0.88
249.1644 C19H21+ 1 249.1638 2.35
253.1588 C18H21O+ 1 253.1587 0.39
255.1746 C18H23O+ 1 255.1743 0.88
263.1806 C20H23+ 1 263.1794 4.54
265.1947 C20H25+ 1 265.1951 -1.57
275.1796 C21H23+ 1 275.1794 0.47
277.1949 C21H25+ 1 277.1951 -0.73
283.206 C20H27O+ 1 283.2056 1.21
289.1948 C22H25+ 1 289.1951 -0.81
293.1901 C21H25O+ 1 293.19 0.21
295.2056 C21H27O+ 1 295.2056 0.01
311.2006 C21H27O2+ 1 311.2006 0.26
313.2162 C21H29O2+ 1 313.2162 -0.12
325.2164 C22H29O2+ 1 325.2162 0.73
335.2005 C23H27O2+ 1 335.2006 -0.03
336.2087 C23H28O2+ 1 336.2084 0.93
345.2588 C26H33+ 1 345.2577 3.29
349.2163 C24H29O2+ 1 349.2162 0.28
351.2328 C24H31O2+ 1 351.2319 2.82
379.2631 C26H35O2+ 1 379.2632 -0.24
391.2636 C27H35O2+ 1 391.2632 1.16
408.2895 C27H38NO2+ 1 408.2897 -0.4
426.3 C27H40NO3+ 1 426.3003 -0.65
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
57.0698 1457.8 4
67.0541 24603.6 77
70.065 6474.3 20
79.0542 1985 6
81.0699 24966.5 78
82.0653 1207.4 3
83.0492 8877.7 27
84.0808 66559.4 209
85.0648 25472.5 80
91.0543 2515.5 7
93.0699 7875.2 24
95.0855 8408.2 26
96.0807 8074.2 25
97.0648 1918.7 6
98.0964 12673.9 39
99.0805 2788.2 8
100.0757 6585 20
101.0599 1974.6 6
102.0913 26454.6 83
105.0698 11183.8 35
107.0855 14732.9 46
109.1011 163353.8 513
111.0804 1855.4 5
112.0757 15196.6 47
113.0833 1239 3
114.0913 205583.9 645
117.0699 1782.4 5
119.0855 8934 28
121.1011 18721.6 58
123.0806 1672.5 5
123.1167 2566 8
124.112 5561.2 17
125.096 3208.3 10
126.1277 43953.9 138
129.0697 1706 5
131.0855 7303.3 22
133.1011 11296.7 35
135.0808 2062.7 6
135.1168 3784.6 11
137.0961 1321.9 4
140.107 5979.8 18
143.0856 3575.1 11
145.1012 36856.3 115
147.0803 3776.9 11
147.1167 16822.2 52
149.0961 34908.4 109
151.1115 2842.6 8
152.1435 1106.3 3
155.0855 1662.7 5
157.1011 14652.2 46
159.1168 10981.7 34
161.0959 2114.8 6
161.1326 2786.4 8
163.1118 4133.3 12
169.1013 3094.2 9
171.1167 7465.5 23
173.096 7066.3 22
173.1324 5708 17
175.1117 16246.8 51
183.1169 3816.1 11
185.0958 1175 3
185.1321 4602 14
187.1118 4461.1 14
187.1483 1232.9 3
189.1275 4817.2 15
195.1168 4197.3 13
197.1327 4086.6 12
199.1114 1856.4 5
199.1482 9256 29
201.1272 2471.1 7
201.1639 2888.1 9
207.1168 1568.2 4
209.1325 5316 16
211.1111 2387 7
211.1479 5354.9 16
213.1272 3733.7 11
213.1639 8712 27
215.1424 1151.7 3
221.1328 2919.6 9
223.1475 2104.5 6
225.1275 1517.7 4
225.1628 1557.5 4
227.1425 2865.4 8
229.1589 1658.3 5
235.1482 3744 11
237.1636 4448.9 13
249.1644 2767.9 8
253.1588 5932.8 18
255.1746 1430.7 4
263.1806 1154.7 3
265.1947 4038.3 12
275.1796 4694.7 14
277.1949 7165.6 22
283.206 2048.3 6
289.1948 2347.5 7
293.1901 8055.9 25
295.2056 15481.2 48
311.2006 8549.3 26
313.2162 79943.6 251
325.2164 2382.5 7
335.2005 3227.6 10
336.2087 2502.9 7
345.2588 1053.7 3
349.2163 4286.5 13
351.2328 2493.2 7
379.2631 4619 14
391.2636 7391.6 23
408.2895 15133.5 47
426.3 318087.6 999
//
