ACCESSION: MSBNK-NaToxAq-NA001596
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 85%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-001i-8900000000-a6517d8cb0a6795dc430
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.36
  58.0649 C3H8N+ 1 58.0651 -3.06
  67.0542 C5H7+ 1 67.0542 -0.74
  69.0698 C5H9+ 1 69.0699 -0.5
  70.0651 C4H8N+ 1 70.0651 -0.68
  72.0807 C4H10N+ 1 72.0808 -1.23
  77.0387 C6H5+ 1 77.0386 1.33
  79.0542 C6H7+ 1 79.0542 0.15
  81.0699 C6H9+ 1 81.0699 -0.33
  83.0856 C6H11+ 1 83.0855 0.76
  84.0808 C5H10N+ 1 84.0808 -0.27
  91.0542 C7H7+ 1 91.0542 -0.52
  93.0699 C7H9+ 1 93.0699 -0.11
  95.0855 C7H11+ 1 95.0855 -0.17
  98.0966 C6H12N+ 1 98.0964 1.38
  105.0698 C8H9+ 1 105.0699 -0.68
  107.0854 C8H11+ 1 107.0855 -1.23
  109.1012 C8H13+ 1 109.1012 -0.08
  117.0698 C9H9+ 1 117.0699 -0.7
  119.0855 C9H11+ 1 119.0855 -0.31
  121.1012 C9H13+ 1 121.1012 -0.18
  123.1171 C9H15+ 1 123.1168 1.86
  128.0617 C10H8+ 1 128.0621 -2.74
  129.0698 C10H9+ 1 129.0699 -0.24
  130.0775 C10H10+ 1 130.0777 -1.88
  131.0854 C10H11+ 1 131.0855 -0.71
  133.1012 C10H13+ 1 133.1012 0.11
  135.1169 C10H15+ 1 135.1168 0.45
  142.0777 C11H10+ 1 142.0777 -0.17
  143.0854 C11H11+ 1 143.0855 -0.92
  144.0933 C11H12+ 1 144.0934 -0.38
  145.1011 C11H13+ 1 145.1012 -0.27
  147.1167 C11H15+ 1 147.1168 -0.67
  155.0856 C12H11+ 1 155.0855 0.46
  157.101 C12H13+ 1 157.1012 -0.83
  159.1168 C12H15+ 1 159.1168 -0.24
  161.1324 C12H17+ 1 161.1325 -0.32
  171.1168 C13H15+ 1 171.1168 -0.32
  173.1323 C13H17+ 1 173.1325 -0.75
  183.1167 C14H15+ 1 183.1168 -0.82
  185.1322 C14H17+ 1 185.1325 -1.65
  187.148 C14H19+ 1 187.1481 -0.66
  213.1639 C16H21+ 1 213.1638 0.65
  298.2537 C21H32N+ 1 298.2529 2.48
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  55.0542 2503.9 13
  58.0649 2572.3 14
  67.0542 25043.1 139
  69.0698 2888.4 16
  70.0651 2959.5 16
  72.0807 6873.8 38
  77.0387 3310.2 18
  79.0542 31857.5 177
  81.0699 40353.1 224
  83.0856 3425.4 19
  84.0808 179567.7 999
  91.0542 37654.8 209
  93.0699 44592.7 248
  95.0855 20364.2 113
  98.0966 2804 15
  105.0698 60394.3 335
  107.0854 18570.2 103
  109.1012 27489.5 152
  117.0698 18480.1 102
  119.0855 31699 176
  121.1012 9187.2 51
  123.1171 1867.6 10
  128.0617 1783.5 9
  129.0698 6570.7 36
  130.0775 4434.5 24
  131.0854 31683 176
  133.1012 23746 132
  135.1169 11506.8 64
  142.0777 2688.5 14
  143.0854 9297.9 51
  144.0933 7778 43
  145.1011 28890.1 160
  147.1167 35577.4 197
  155.0856 1631.9 9
  157.101 10947.6 60
  159.1168 40654.4 226
  161.1324 19554.7 108
  171.1168 4979.2 27
  173.1323 10646.4 59
  183.1167 2010.7 11
  185.1322 5761.6 32
  187.148 9159.8 50
  213.1639 2415.2 13
  298.2537 1678.5 9
//