ACCESSION: MSBNK-NaToxAq-NA002954
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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$SPLASH: splash10-004i-0200900000-2808f9aabd3865f69153
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -2.98
  70.0653 C4H8N+ 1 70.0651 2.72
  81.0698 C6H9+ 1 81.0699 -1.3
  83.0489 C5H7O+ 1 83.0491 -2.38
  84.0807 C5H10N+ 1 84.0808 -1.25
  85.0647 C5H9O+ 1 85.0648 -1.37
  95.0854 C7H11+ 1 95.0855 -1.68
  96.0808 C6H10N+ 1 96.0808 0.11
  98.0962 C6H12N+ 1 98.0964 -2.5
  100.0756 C5H10NO+ 1 100.0757 -1.1
  102.0912 C5H12NO+ 1 102.0913 -1.37
  105.0696 C8H9+ 1 105.0699 -2.76
  107.0852 C8H11+ 1 107.0855 -2.7
  109.101 C8H13+ 1 109.1012 -1.52
  112.0756 C6H10NO+ 1 112.0757 -1.17
  114.0911 C6H12NO+ 1 114.0913 -1.74
  119.0853 C9H11+ 1 119.0855 -1.94
  121.1011 C9H13+ 1 121.1012 -0.83
  124.1118 C8H14N+ 1 124.1121 -2.56
  126.1275 C8H16N+ 1 126.1277 -1.79
  131.0849 C10H11+ 1 131.0855 -4.54
  133.1008 C10H13+ 1 133.1012 -2.64
  140.1074 C8H14NO+ 1 140.107 3.12
  145.1011 C11H13+ 1 145.1012 -0.39
  147.1166 C11H15+ 1 147.1168 -1.34
  149.096 C10H13O+ 1 149.0961 -0.36
  157.1012 C12H13+ 1 157.1012 0.11
  163.1115 C11H15O+ 1 163.1117 -1.55
  173.0964 C12H13O+ 1 173.0961 1.57
  175.1112 C12H15O+ 1 175.1117 -3.14
  199.148 C15H19+ 1 199.1481 -0.69
  211.1473 C16H19+ 1 211.1481 -4.12
  213.1629 C16H21+ 1 213.1638 -3.94
  253.1584 C18H21O+ 1 253.1587 -1.12
  265.1938 C20H25+ 1 265.1951 -4.68
  289.1946 C22H25+ 1 289.1951 -1.54
  293.19 C21H25O+ 1 293.19 -0.11
  295.2047 C21H27O+ 1 295.2056 -3.3
  311.1999 C21H27O2+ 1 311.2006 -2
  313.2158 C21H29O2+ 1 313.2162 -1.29
  349.2169 C24H29O2+ 1 349.2162 1.85
  351.2334 C24H31O2+ 1 351.2319 4.39
  379.2642 C26H35O2+ 1 379.2632 2.82
  391.2622 C27H35O2+ 1 391.2632 -2.51
  408.289 C27H38NO2+ 1 408.2897 -1.82
  426.2994 C27H40NO3+ 1 426.3003 -2.01
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  67.054 3045.8 3
  70.0653 1459.4 1
  81.0698 3456.1 3
  83.0489 1702.7 1
  84.0807 24496.5 25
  85.0647 6700.4 6
  95.0854 1854.4 1
  96.0808 1560 1
  98.0962 4261 4
  100.0756 2086.5 2
  102.0912 11064 11
  105.0696 1875.4 1
  107.0852 2676.8 2
  109.101 46375.4 48
  112.0756 4242.3 4
  114.0911 81654 84
  119.0853 1811.6 1
  121.1011 3915 4
  124.1118 1859.2 1
  126.1275 25902.3 26
  131.0849 1382.8 1
  133.1008 1923.2 1
  140.1074 2446.8 2
  145.1011 8333.6 8
  147.1166 3824.7 3
  149.096 6792.5 7
  157.1012 2975.2 3
  163.1115 2202.2 2
  173.0964 1567.9 1
  175.1112 3362 3
  199.148 2051.2 2
  211.1473 1777 1
  213.1629 2011.3 2
  253.1584 1619.7 1
  265.1938 1957.5 2
  289.1946 1253.3 1
  293.19 2198.7 2
  295.2047 4021.8 4
  311.1999 3394.8 3
  313.2158 47966.1 49
  349.2169 1554.6 1
  351.2334 1707.1 1
  379.2642 1783.1 1
  391.2622 7035.7 7
  408.289 10516.2 10
  426.2994 964941.2 999
//