ACCESSION: MSBNK-NaToxAq-NA003332
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 8.952 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$SPLASH: splash10-0ce9-5900000000-15c66b481985abe1f786
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.51
  69.0698 C5H9+ 1 69.0699 -0.7
  70.0651 C4H8N+ 1 70.0651 -0.65
  72.0443 C3H6NO+ 1 72.0444 -1.15
  79.0542 C6H7+ 1 79.0542 0.21
  81.0572 C5H7N+ 1 81.0573 -0.86
  81.0699 C6H9+ 1 81.0699 0.52
  82.0649 C5H8N+ 1 82.0651 -2.65
  83.0492 C5H7O+ 1 83.0491 0.62
  84.0808 C5H10N+ 1 84.0808 0.4
  85.0648 C5H9O+ 1 85.0648 0.42
  91.0542 C7H7+ 1 91.0542 -0.05
  93.0699 C7H9+ 1 93.0699 0.25
  95.0855 C7H11+ 1 95.0855 -0.03
  96.0808 C6H10N+ 1 96.0808 0.54
  98.0964 C6H12N+ 1 98.0964 0.15
  102.0913 C5H12NO+ 1 102.0913 0.03
  105.0699 C8H9+ 1 105.0699 0.43
  107.0856 C8H11+ 1 107.0855 0.29
  109.1012 C8H13+ 1 109.1012 0.22
  110.096 C7H12N+ 1 110.0964 -3.97
  112.0757 C6H10NO+ 1 112.0757 0.14
  114.0914 C6H12NO+ 1 114.0913 0.16
  117.07 C9H9+ 1 117.0699 0.99
  119.0855 C9H11+ 1 119.0855 0.1
  121.1012 C9H13+ 1 121.1012 -0.13
  123.0803 C8H11O+ 1 123.0804 -1.04
  123.1162 C9H15+ 1 123.1168 -4.89
  124.112 C8H14N+ 1 124.1121 -0.89
  129.0698 C10H9+ 1 129.0699 -0.4
  130.0775 C10H10+ 1 130.0777 -1.22
  131.0856 C10H11+ 1 131.0855 0.54
  133.1012 C10H13+ 1 133.1012 -0.16
  135.0802 C9H11O+ 1 135.0804 -1.67
  140.1073 C8H14NO+ 1 140.107 2.42
  141.0701 C11H9+ 1 141.0699 1.76
  142.078 C11H10+ 1 142.0777 2.17
  143.0856 C11H11+ 1 143.0855 0.22
  144.0932 C11H12+ 1 144.0934 -1.27
  145.1013 C11H13+ 1 145.1012 0.52
  147.0805 C10H11O+ 1 147.0804 0.14
  147.1169 C11H15+ 1 147.1168 0.39
  149.0962 C10H13O+ 1 149.0961 0.84
  155.0853 C12H11+ 1 155.0855 -1.17
  156.0933 C12H12+ 1 156.0934 -0.39
  157.1013 C12H13+ 1 157.1012 0.58
  159.081 C11H11O+ 1 159.0804 3.21
  159.1167 C12H15+ 1 159.1168 -0.68
  161.0968 C11H13O+ 1 161.0961 4.11
  169.1011 C13H13+ 1 169.1012 -0.49
  170.1097 C13H14+ 1 170.109 4
  171.1167 C13H15+ 1 171.1168 -0.57
  173.0964 C12H13O+ 1 173.0961 1.61
  173.1322 C13H17+ 1 173.1325 -1.35
  175.1118 C12H15O+ 1 175.1117 0.55
  179.0853 C14H11+ 1 179.0855 -1.03
  181.1014 C14H13+ 1 181.1012 1.01
  183.1168 C14H15+ 1 183.1168 0.01
  185.1323 C14H17+ 1 185.1325 -1.21
  187.1116 C13H15O+ 1 187.1117 -0.82
  189.1264 C13H17O+ 1 189.1274 -4.99
  193.1012 C15H13+ 1 193.1012 0.21
  195.1164 C15H15+ 1 195.1168 -1.98
  196.1256 C15H16+ 1 196.1247 4.95
  197.1331 C15H17+ 1 197.1325 3.07
  205.1014 C16H13+ 1 205.1012 1.14
  207.1168 C16H15+ 1 207.1168 0.09
  209.1323 C16H17+ 1 209.1325 -0.64
  211.112 C15H15O+ 1 211.1117 1.42
  213.1634 C16H21+ 1 213.1638 -1.72
  221.1327 C17H17+ 1 221.1325 1.21
  233.1322 C18H17+ 1 233.1325 -1.29
  245.1329 C19H17+ 1 245.1325 1.88
  246.1401 C19H18+ 1 246.1403 -0.91
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  67.0542 43230.5 732
  69.0698 4024 68
  70.0651 6471.3 109
  72.0443 1349.7 22
  79.0542 10139.9 171
  81.0572 1747.9 29
  81.0699 31612.2 535
  82.0649 1569.6 26
  83.0492 8378.8 142
  84.0808 37548.9 636
  85.0648 16945.6 287
  91.0542 9543.9 161
  93.0699 15962.7 270
  95.0855 8395.8 142
  96.0808 14131.2 239
  98.0964 3123.7 52
  102.0913 2014.4 34
  105.0699 27854.4 472
  107.0856 19112.4 323
  109.1012 39027 661
  110.096 1494.7 25
  112.0757 7989.4 135
  114.0914 58938 999
  117.07 6596 111
  119.0855 15599.8 264
  121.1012 21694.4 367
  123.0803 2297.3 38
  123.1162 1154.5 19
  124.112 1573 26
  129.0698 3822.9 64
  130.0775 2172.5 36
  131.0856 11072.7 187
  133.1012 11676 197
  135.0802 2481.9 42
  140.1073 1598.3 27
  141.0701 2392.6 40
  142.078 4260.1 72
  143.0856 9338.2 158
  144.0932 1295.4 21
  145.1013 21870.2 370
  147.0805 2446.7 41
  147.1169 3682.6 62
  149.0962 9462.8 160
  155.0853 3938.9 66
  156.0933 2621.1 44
  157.1013 13324.9 225
  159.081 1511.9 25
  159.1167 5702.6 96
  161.0968 1655.8 28
  169.1011 5186.5 87
  170.1097 1422.8 24
  171.1167 5791.6 98
  173.0964 4247.8 72
  173.1322 2349.7 39
  175.1118 8903 150
  179.0853 1931.2 32
  181.1014 3041.7 51
  183.1168 3553.4 60
  185.1323 1404 23
  187.1116 2114.2 35
  189.1264 2192.7 37
  193.1012 2324.2 39
  195.1164 2328.9 39
  196.1256 1477.1 25
  197.1331 1858.8 31
  205.1014 1314 22
  207.1168 2516.8 42
  209.1323 2063.3 34
  211.112 1189.3 20
  213.1634 1347.9 22
  221.1327 1434.3 24
  233.1322 1857.1 31
  245.1329 1587.6 26
  246.1401 1058.8 17
//