ACCESSION: MSBNK-NaToxAq-NA001595
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 12

CH$NAME: Conessine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₄₀N₂
CH$EXACT_MASS: 356.3191
CH$SMILES: C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C
CH$IUPAC: InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1
CH$LINK: INCHIKEY GPLGAQQQNWMVMM-MYAJQUOBSA-N
CH$LINK: PUBCHEM CID:441082
CH$LINK: COMPTOX DTXSID6046000

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 5.420 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 179.1667
MS$FOCUSED_ION: PRECURSOR_M/Z 357.3264
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 2.12.0

PK$SPLASH: splash10-03di-0829000000-81be59e216b6e4507107
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.61
  103.0546 C8H7+ 1 103.0542 3.37
  105.0699 C8H9+ 1 105.0699 0.48
  107.0856 C8H11+ 1 107.0855 1.05
  109.1011 C8H13+ 1 109.1012 -1.06
  115.0543 C9H7+ 1 115.0542 0.62
  117.0699 C9H9+ 1 117.0699 0.54
  119.0856 C9H11+ 1 119.0855 0.78
  121.1012 C9H13+ 1 121.1012 0.58
  123.1168 C9H15+ 1 123.1168 0
  128.0622 C10H8+ 1 128.0621 1.31
  129.0699 C10H9+ 1 129.0699 0.23
  130.0783 C10H10+ 1 130.0777 4.92
  131.0856 C10H11+ 1 131.0855 0.57
  133.1013 C10H13+ 1 133.1012 0.57
  135.1169 C10H15+ 1 135.1168 0.79
  142.0778 C11H10+ 1 142.0777 0.47
  143.0855 C11H11+ 1 143.0855 -0.18
  144.0931 C11H12+ 1 144.0934 -1.76
  145.1013 C11H13+ 1 145.1012 0.57
  147.1169 C11H15+ 1 147.1168 0.68
  149.1327 C11H17+ 1 149.1325 1.18
  155.0855 C12H11+ 1 155.0855 -0.33
  157.1013 C12H13+ 1 157.1012 0.92
  158.272 C8H34N2+ 1 158.2717 2.42
  159.1169 C12H15+ 1 159.1168 0.62
  161.1326 C12H17+ 1 161.1325 0.72
  163.1487 C12H19+ 1 163.1481 3.79
  169.1012 C13H13+ 1 169.1012 0.38
  171.1169 C13H15+ 1 171.1168 0.66
  173.1326 C13H17+ 1 173.1325 0.83
  175.1483 C13H19+ 1 175.1481 0.91
  183.1167 C14H15+ 1 183.1168 -0.91
  185.1326 C14H17+ 1 185.1325 0.66
  187.1482 C14H19+ 1 187.1481 0.56
  189.1636 C14H21+ 1 189.1638 -1.15
  197.1326 C15H17+ 1 197.1325 0.69
  199.1482 C15H19+ 1 199.1481 0.28
  200.1568 C15H20+ 1 200.156 4.31
  201.164 C15H21+ 1 201.1638 0.94
  211.1481 C16H19+ 1 211.1481 -0.05
  213.1638 C16H21+ 1 213.1638 0.22
  225.1641 C17H21+ 1 225.1638 1.51
  227.1795 C17H23+ 1 227.1794 0.2
  239.1788 C18H23+ 1 239.1794 -2.62
  240.1874 C18H24+ 1 240.1873 0.82
  241.1955 C18H25+ 1 241.1951 1.57
  269.2265 C20H29+ 1 269.2264 0.3
  273.2461 C19H31N+ 1 273.2451 3.58
  281.227 C21H29+ 1 281.2264 2.33
  298.2529 C21H32N+ 1 298.2529 -0.18
  299.2611 C21H33N+ 1 299.2608 1.2
  312.2687 C22H34N+ 1 312.2686 0.31
  326.284 C23H36N+ 1 326.2842 -0.64
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  91.0542 1719.1 1
  103.0546 1764.8 1
  105.0699 20163.8 16
  107.0856 5129.3 4
  109.1011 4701.1 3
  115.0543 8955 7
  117.0699 18921.5 15
  119.0856 31755.4 25
  121.1012 10306.6 8
  123.1168 3406.6 2
  128.0622 4010.2 3
  129.0699 15451.5 12
  130.0783 2527.7 2
  131.0856 49707.2 40
  133.1013 32876 26
  135.1169 17395.8 14
  142.0778 5033.7 4
  143.0855 13370.8 10
  144.0931 5624.6 4
  145.1013 56083.6 45
  147.1169 86219.3 70
  149.1327 10773.5 8
  155.0855 2438.6 1
  157.1013 19426.7 15
  158.272 1943.6 1
  159.1169 193011.9 156
  161.1326 162034.8 131
  163.1487 2813.5 2
  169.1012 3474.4 2
  171.1169 20770.4 16
  173.1326 89979.7 73
  175.1483 15289.3 12
  183.1167 4774.5 3
  185.1326 26304.2 21
  187.1482 113642.6 92
  189.1636 3594.1 2
  197.1326 3871.9 3
  199.1482 35102.5 28
  200.1568 2800.5 2
  201.164 16587.3 13
  211.1481 6738.2 5
  213.1638 29157.9 23
  225.1641 7491.3 6
  227.1795 26000.3 21
  239.1788 3125.6 2
  240.1874 6232.4 5
  241.1955 6579.9 5
  269.2265 249166.9 202
  273.2461 2571.5 2
  281.227 6540.8 5
  298.2529 5935.2 4
  299.2611 12723 10
  312.2687 1228326 999
  326.284 8901.2 7
//