ACCESSION: MSBNK-NaToxAq-NA003331
RECORD_TITLE: Jervine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-0bu0-4900000000-9aae8a05033c5b9aafbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.93
  57.0697 C4H9+ 1 57.0699 -2.42
  67.0542 C5H7+ 1 67.0542 -0.97
  69.0698 C5H9+ 1 69.0699 -1.37
  70.0651 C4H8N+ 1 70.0651 -0.97
  72.0444 C3H6NO+ 1 72.0444 0.12
  79.0542 C6H7+ 1 79.0542 -0.36
  81.0699 C6H9+ 1 81.0699 -0.05
  82.065 C5H8N+ 1 82.0651 -1.72
  83.0491 C5H7O+ 1 83.0491 -0.21
  84.0808 C5H10N+ 1 84.0808 -0.23
  85.0648 C5H9O+ 1 85.0648 0.06
  91.0542 C7H7+ 1 91.0542 -0.13
  93.0698 C7H9+ 1 93.0699 -0.33
  95.0855 C7H11+ 1 95.0855 -0.19
  96.0808 C6H10N+ 1 96.0808 -0.09
  98.0964 C6H12N+ 1 98.0964 0.15
  100.0758 C5H10NO+ 1 100.0757 0.93
  101.0596 C5H9O2+ 1 101.0597 -1.35
  102.0913 C5H12NO+ 1 102.0913 -0.04
  105.0698 C8H9+ 1 105.0699 -0.3
  107.0855 C8H11+ 1 107.0855 -0.21
  109.1011 C8H13+ 1 109.1012 -0.48
  112.0756 C6H10NO+ 1 112.0757 -0.88
  114.0913 C6H12NO+ 1 114.0913 -0.64
  117.0698 C9H9+ 1 117.0699 -0.51
  119.0855 C9H11+ 1 119.0855 -0.22
  121.0646 C8H9O+ 1 121.0648 -1.76
  121.1011 C9H13+ 1 121.1012 -0.38
  123.0802 C8H11O+ 1 123.0804 -1.97
  123.1166 C9H15+ 1 123.1168 -1.79
  124.1122 C8H14N+ 1 124.1121 0.9
  125.0961 C8H13O+ 1 125.0961 -0.1
  129.0701 C10H9+ 1 129.0699 1.49
  130.0776 C10H10+ 1 130.0777 -0.75
  131.0855 C10H11+ 1 131.0855 -0.51
  133.1012 C10H13+ 1 133.1012 -0.16
  135.0802 C9H11O+ 1 135.0804 -1.56
  135.1168 C10H15+ 1 135.1168 -0.38
  140.1067 C8H14NO+ 1 140.107 -2.37
  142.0777 C11H10+ 1 142.0777 -0.3
  143.0856 C11H11+ 1 143.0855 0.44
  144.0933 C11H12+ 1 144.0934 -0.21
  145.1011 C11H13+ 1 145.1012 -0.22
  147.0803 C10H11O+ 1 147.0804 -0.79
  147.1168 C11H15+ 1 147.1168 -0.13
  149.096 C10H13O+ 1 149.0961 -0.49
  151.1111 C10H15O+ 1 151.1117 -4.03
  155.0855 C12H11+ 1 155.0855 -0.29
  156.0929 C12H12+ 1 156.0934 -2.93
  157.1011 C12H13+ 1 157.1012 -0.78
  159.1168 C12H15+ 1 159.1168 -0.01
  161.0962 C11H13O+ 1 161.0961 0.79
  163.1122 C11H15O+ 1 163.1117 2.56
  167.0854 C13H11+ 1 167.0855 -1.04
  169.1012 C13H13+ 1 169.1012 -0.04
  171.0809 C12H11O+ 1 171.0804 2.69
  171.1167 C13H15+ 1 171.1168 -0.48
  173.0961 C12H13O+ 1 173.0961 -0.07
  173.1325 C13H17+ 1 173.1325 -0.12
  175.1116 C12H15O+ 1 175.1117 -0.75
  179.0858 C14H11+ 1 179.0855 1.69
  180.0938 C14H12+ 1 180.0934 2.37
  181.1013 C14H13+ 1 181.1012 0.67
  183.1166 C14H15+ 1 183.1168 -1.15
  185.0958 C13H13O+ 1 185.0961 -1.58
  185.1324 C14H17+ 1 185.1325 -0.39
  187.1117 C13H15O+ 1 187.1117 -0.08
  189.1274 C13H17O+ 1 189.1274 0.25
  193.1006 C15H13+ 1 193.1012 -3.03
  194.1087 C15H14+ 1 194.109 -1.44
  195.1168 C15H15+ 1 195.1168 -0.03
  197.0956 C14H13O+ 1 197.0961 -2.46
  197.1327 C15H17+ 1 197.1325 1.13
  198.1038 C14H14O+ 1 198.1039 -0.75
  199.1482 C15H19+ 1 199.1481 0.35
  201.1273 C14H17O+ 1 201.1274 -0.52
  207.1171 C16H15+ 1 207.1168 1.49
  209.1321 C16H17+ 1 209.1325 -1.59
  211.1117 C15H15O+ 1 211.1117 -0.02
  211.1481 C16H19+ 1 211.1481 0.01
  213.1638 C16H21+ 1 213.1638 0.29
  220.1248 C17H16+ 1 220.1247 0.59
  221.132 C17H17+ 1 221.1325 -2.31
  223.1487 C17H19+ 1 223.1481 2.36
  225.1644 C17H21+ 1 225.1638 2.6
  231.1169 C18H15+ 1 231.1168 0.21
  233.1324 C18H17+ 1 233.1325 -0.51
  235.1478 C18H19+ 1 235.1481 -1.21
  237.1636 C18H21+ 1 237.1638 -0.62
  245.133 C19H17+ 1 245.1325 2.06
  246.1399 C19H18+ 1 246.1403 -1.78
  247.1485 C19H19+ 1 247.1481 1.51
  249.1634 C19H21+ 1 249.1638 -1.61
  260.155 C20H20+ 1 260.156 -3.51
  277.1948 C21H25+ 1 277.1951 -1.01
  295.2068 C21H27O+ 1 295.2056 3.77
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  55.0541 2092.9 22
  57.0697 2105 22
  67.0542 48983.7 534
  69.0698 4301.4 46
  70.0651 9544.8 104
  72.0444 2041.1 22
  79.0542 10094.9 110
  81.0699 44256.2 482
  82.065 1817.4 19
  83.0491 11028.1 120
  84.0808 54262.1 591
  85.0648 26102 284
  91.0542 10932.1 119
  93.0698 21453.4 234
  95.0855 12759 139
  96.0808 18368.8 200
  98.0964 5257.8 57
  100.0758 2821.8 30
  101.0596 1346.2 14
  102.0913 4517.2 49
  105.0698 31786.8 346
  107.0855 28692.2 313
  109.1011 67608 737
  112.0756 9514.2 103
  114.0913 91576.6 999
  117.0698 6560.9 71
  119.0855 20743.5 226
  121.0646 2467.8 26
  121.1011 31972.2 348
  123.0802 3955.4 43
  123.1166 1499.7 16
  124.1122 3296.2 35
  125.0961 1548.7 16
  129.0701 4684 51
  130.0776 2016.7 22
  131.0855 14185 154
  133.1012 15800.2 172
  135.0802 3050.6 33
  135.1168 2011.7 21
  140.1067 2393.8 26
  142.0777 5177.6 56
  143.0856 9902.4 108
  144.0933 2038.8 22
  145.1011 40278.2 439
  147.0803 4193.3 45
  147.1168 7606.8 82
  149.096 19252.1 210
  151.1111 1518.4 16
  155.0855 5683.3 61
  156.0929 2560.8 27
  157.1011 22387.6 244
  159.1168 10696 116
  161.0962 2333.4 25
  163.1122 1658.6 18
  167.0854 2191.1 23
  169.1012 7486.5 81
  171.0809 1227 13
  171.1167 9731.9 106
  173.0961 7458.1 81
  173.1325 4004.9 43
  175.1116 12802.6 139
  179.0858 2555.7 27
  180.0938 1686.8 18
  181.1013 5976.1 65
  183.1166 5404.6 58
  185.0958 2179.6 23
  185.1324 2062.3 22
  187.1117 4308.9 47
  189.1274 3451.9 37
  193.1006 3093.3 33
  194.1087 2161.2 23
  195.1168 6629.5 72
  197.0956 1977.6 21
  197.1327 2248.1 24
  198.1038 1903.3 20
  199.1482 3005.5 32
  201.1273 1329.4 14
  207.1171 3064.5 33
  209.1321 4028.3 43
  211.1117 2188.9 23
  211.1481 2871.1 31
  213.1638 2741.9 29
  220.1248 1594.9 17
  221.132 3103.6 33
  223.1487 2568.4 28
  225.1644 1126.6 12
  231.1169 1738.1 18
  233.1324 3395.2 37
  235.1478 3460.8 37
  237.1636 2061.9 22
  245.133 2622.1 28
  246.1399 1391 15
  247.1485 2065.7 22
  249.1634 1802.7 19
  260.155 1126.1 12
  277.1948 2229.9 24
  295.2068 2230.5 24
//