ACCESSION: MSBNK-NaToxAq-NA002955
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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$SPLASH: splash10-004i-1701900000-9417f402c0dc1833f157
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.82
  70.0651 C4H8N+ 1 70.0651 -0.44
  79.0542 C6H7+ 1 79.0542 -0.55
  81.0699 C6H9+ 1 81.0699 -0.07
  82.0651 C5H8N+ 1 82.0651 -0.79
  83.0491 C5H7O+ 1 83.0491 0.1
  84.0808 C5H10N+ 1 84.0808 0.2
  85.0648 C5H9O+ 1 85.0648 -0.29
  91.0542 C7H7+ 1 91.0542 -0.19
  93.0699 C7H9+ 1 93.0699 0.11
  95.0856 C7H11+ 1 95.0855 0.65
  96.0807 C6H10N+ 1 96.0808 -0.69
  98.0964 C6H12N+ 1 98.0964 0.23
  99.0802 C6H11O+ 1 99.0804 -2.58
  100.0757 C5H10NO+ 1 100.0757 0.5
  102.0913 C5H12NO+ 1 102.0913 -0.4
  105.0698 C8H9+ 1 105.0699 -0.29
  107.0855 C8H11+ 1 107.0855 -0.13
  109.1011 C8H13+ 1 109.1012 -0.26
  112.0757 C6H10NO+ 1 112.0757 -0.28
  114.0913 C6H12NO+ 1 114.0913 -0.4
  119.0856 C9H11+ 1 119.0855 0.62
  121.1011 C9H13+ 1 121.1012 -0.51
  123.081 C8H11O+ 1 123.0804 4.41
  123.1169 C9H15+ 1 123.1168 0.24
  124.112 C8H14N+ 1 124.1121 -0.66
  125.096 C8H13O+ 1 125.0961 -0.97
  126.1277 C8H16N+ 1 126.1277 -0.46
  131.0855 C10H11+ 1 131.0855 -0.59
  133.1012 C10H13+ 1 133.1012 0.34
  135.1167 C10H15+ 1 135.1168 -0.79
  137.0966 C9H13O+ 1 137.0961 3.51
  140.1071 C8H14NO+ 1 140.107 0.5
  143.0855 C11H11+ 1 143.0855 -0.37
  145.1011 C11H13+ 1 145.1012 -0.28
  147.0803 C10H11O+ 1 147.0804 -0.86
  147.1168 C11H15+ 1 147.1168 0.01
  149.0961 C10H13O+ 1 149.0961 -0.26
  151.1114 C10H15O+ 1 151.1117 -2.49
  157.1011 C12H13+ 1 157.1012 -0.47
  159.1169 C12H15+ 1 159.1168 0.48
  161.096 C11H13O+ 1 161.0961 -0.33
  163.1118 C11H15O+ 1 163.1117 0.41
  169.1008 C13H13+ 1 169.1012 -2.08
  171.1168 C13H15+ 1 171.1168 -0.26
  173.0962 C12H13O+ 1 173.0961 0.78
  173.1324 C13H17+ 1 173.1325 -0.16
  175.1118 C12H15O+ 1 175.1117 0.17
  183.1166 C14H15+ 1 183.1168 -1.5
  185.1322 C14H17+ 1 185.1325 -1.3
  187.1117 C13H15O+ 1 187.1117 -0.16
  189.1276 C13H17O+ 1 189.1274 1.22
  195.1173 C15H15+ 1 195.1168 2.17
  197.1319 C15H17+ 1 197.1325 -3.03
  199.1481 C15H19+ 1 199.1481 -0.08
  201.1633 C15H21+ 1 201.1638 -2.58
  209.1322 C16H17+ 1 209.1325 -1.17
  211.1481 C16H19+ 1 211.1481 0.07
  213.1278 C15H17O+ 1 213.1274 1.68
  213.1635 C16H21+ 1 213.1638 -1.15
  221.1322 C17H17+ 1 221.1325 -1.28
  223.148 C17H19+ 1 223.1481 -0.45
  229.159 C16H21O+ 1 229.1587 1.25
  235.1481 C18H19+ 1 235.1481 -0.05
  237.1632 C18H21+ 1 237.1638 -2.49
  249.1628 C19H21+ 1 249.1638 -3.9
  251.18 C19H23+ 1 251.1794 2.16
  253.1586 C18H21O+ 1 253.1587 -0.51
  263.1785 C20H23+ 1 263.1794 -3.57
  265.1951 C20H25+ 1 265.1951 0.04
  275.1801 C21H23+ 1 275.1794 2.57
  277.1952 C21H25+ 1 277.1951 0.59
  283.205 C20H27O+ 1 283.2056 -2.35
  289.1959 C22H25+ 1 289.1951 2.89
  293.1902 C21H25O+ 1 293.19 0.83
  295.2054 C21H27O+ 1 295.2056 -0.81
  311.2005 C21H27O2+ 1 311.2006 -0.33
  313.2162 C21H29O2+ 1 313.2162 0.08
  325.2162 C22H29O2+ 1 325.2162 -0.12
  335.2001 C23H27O2+ 1 335.2006 -1.4
  345.2583 C26H33+ 1 345.2577 1.87
  349.2166 C24H29O2+ 1 349.2162 1.24
  351.2321 C24H31O2+ 1 351.2319 0.82
  379.262 C26H35O2+ 1 379.2632 -2.97
  391.2634 C27H35O2+ 1 391.2632 0.69
  408.2898 C27H38NO2+ 1 408.2897 0.34
  426.3001 C27H40NO3+ 1 426.3003 -0.51
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  67.0542 12095.9 20
  70.0651 4157.7 6
  79.0542 2130.4 3
  81.0699 14153 23
  82.0651 1741.4 2
  83.0491 4393.6 7
  84.0808 45434.8 75
  85.0648 16284.5 26
  91.0542 1841.7 3
  93.0699 3495.3 5
  95.0856 5783.3 9
  96.0807 3716.7 6
  98.0964 9573.1 15
  99.0802 2194.4 3
  100.0757 4866.8 8
  102.0913 20875.7 34
  105.0698 5058.3 8
  107.0855 6009.8 9
  109.1011 109671.1 181
  112.0757 11644.6 19
  114.0913 155590.6 257
  119.0856 5191.5 8
  121.1011 11317.8 18
  123.081 1342.6 2
  123.1169 1376.7 2
  124.112 2927.1 4
  125.096 3297.5 5
  126.1277 41940 69
  131.0855 3945.1 6
  133.1012 5368.4 8
  135.1167 3129.9 5
  137.0966 1355 2
  140.1071 3143.2 5
  143.0855 2595.2 4
  145.1011 23196 38
  147.0803 2372.6 3
  147.1168 8291.8 13
  149.0961 18083.3 29
  151.1114 1822 3
  157.1011 7372.9 12
  159.1169 6216 10
  161.096 2214.6 3
  163.1118 3746.1 6
  169.1008 2045.2 3
  171.1168 4396.4 7
  173.0962 3789.5 6
  173.1324 4171.3 6
  175.1118 10041.9 16
  183.1166 2772.5 4
  185.1322 2899.3 4
  187.1117 2672.9 4
  189.1276 3547.8 5
  195.1173 1451.2 2
  197.1319 2318.4 3
  199.1481 5056.1 8
  201.1633 1658.1 2
  209.1322 2565.3 4
  211.1481 4560.3 7
  213.1278 1389.3 2
  213.1635 5718 9
  221.1322 1456.7 2
  223.148 1602.2 2
  229.159 1937.7 3
  235.1481 2682.1 4
  237.1632 2802.4 4
  249.1628 1453.5 2
  251.18 1792.2 2
  253.1586 4082.2 6
  263.1785 1159.6 1
  265.1951 3221.9 5
  275.1801 2317.9 3
  277.1952 3654.5 6
  283.205 1196.8 1
  289.1959 1575.9 2
  293.1902 4629.5 7
  295.2054 10549.6 17
  311.2005 7565.3 12
  313.2162 76122.3 125
  325.2162 2237.8 3
  335.2001 3399.7 5
  345.2583 1243.3 2
  349.2166 2820.4 4
  351.2321 3514.4 5
  379.262 4455 7
  391.2634 8199.3 13
  408.2898 16619.3 27
  426.3001 604106.5 999
//