ACCESSION: MSBNK-NaToxAq-NA001459
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 5.272 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 179.1668
MS$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$SPLASH: splash10-053r-5900000000-9ed02d5d992a67c579d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.33
  58.0649 C3H8N+ 1 58.0651 -3.78
  67.0542 C5H7+ 1 67.0542 -0.71
  69.0699 C5H9+ 1 69.0699 0.53
  70.0652 C4H8N+ 1 70.0651 1.44
  72.0807 C4H10N+ 1 72.0808 -0.41
  79.0542 C6H7+ 1 79.0542 -0.1
  81.0699 C6H9+ 1 81.0699 0.02
  83.0855 C6H11+ 1 83.0855 -0.52
  84.0808 C5H10N+ 1 84.0808 -0.16
  91.0542 C7H7+ 1 91.0542 -0.14
  93.0699 C7H9+ 1 93.0699 0.16
  95.0855 C7H11+ 1 95.0855 0.12
  105.0698 C8H9+ 1 105.0699 -0.91
  107.0855 C8H11+ 1 107.0855 -0.09
  109.1012 C8H13+ 1 109.1012 -0.21
  117.0698 C9H9+ 1 117.0699 -0.27
  119.0856 C9H11+ 1 119.0855 0.33
  121.1012 C9H13+ 1 121.1012 0.03
  123.1169 C9H15+ 1 123.1168 0.41
  129.0701 C10H9+ 1 129.0699 1.47
  131.0856 C10H11+ 1 131.0855 0.26
  133.1012 C10H13+ 1 133.1012 0.03
  135.1168 C10H15+ 1 135.1168 -0.52
  143.0856 C11H11+ 1 143.0855 0.37
  144.0932 C11H12+ 1 144.0934 -1.09
  145.1012 C11H13+ 1 145.1012 0.1
  147.1168 C11H15+ 1 147.1168 -0.04
  149.1325 C11H17+ 1 149.1325 0.41
  157.1012 C12H13+ 1 157.1012 0.27
  159.1169 C12H15+ 1 159.1168 0.31
  161.1325 C12H17+ 1 161.1325 0.16
  171.1168 C13H15+ 1 171.1168 0.08
  173.1325 C13H17+ 1 173.1325 0.35
  175.1483 C13H19+ 1 175.1481 1.14
  183.1172 C14H15+ 1 183.1168 1.87
  185.1325 C14H17+ 1 185.1325 0.35
  187.1482 C14H19+ 1 187.1481 0.25
  197.1317 C15H17+ 1 197.1325 -4.12
  199.1481 C15H19+ 1 199.1481 -0.18
  201.1636 C15H21+ 1 201.1638 -0.81
  213.1641 C16H21+ 1 213.1638 1.51
  227.1792 C17H23+ 1 227.1794 -1.01
  269.2267 C20H29+ 1 269.2264 1.36
  312.2676 C22H34N+ 1 312.2686 -3.2
  357.3262 C24H41N2+ 1 357.3264 -0.54
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.054 3468.9 19
  58.0649 1820.9 10
  67.0542 19025.7 109
  69.0699 2167.6 12
  70.0652 1715.1 9
  72.0807 7624.9 43
  79.0542 21629 124
  81.0699 38653.2 221
  83.0855 6146.2 35
  84.0808 173997.6 999
  91.0542 23637.2 135
  93.0699 37600.2 215
  95.0855 22122.3 127
  105.0698 34896.5 200
  107.0855 22000.2 126
  109.1012 42876.8 246
  117.0698 12484.7 71
  119.0856 22385.5 128
  121.1012 19511.3 112
  123.1169 7602.9 43
  129.0701 3212.2 18
  131.0856 22420.7 128
  133.1012 31888.4 183
  135.1168 24813.7 142
  143.0856 4265.5 24
  144.0932 2286.4 13
  145.1012 31450.3 180
  147.1168 60245.8 345
  149.1325 6088.6 34
  157.1012 11223.9 64
  159.1169 72308.2 415
  161.1325 50146.4 287
  171.1168 5180.8 29
  173.1325 26416.9 151
  175.1483 2705.7 15
  183.1172 2356.7 13
  185.1325 6217.7 35
  187.1482 26246.4 150
  197.1317 1659.5 9
  199.1481 5176.1 29
  201.1636 3108.9 17
  213.1641 5649.1 32
  227.1792 2347.9 13
  269.2267 8122.7 46
  312.2676 2913.2 16
  357.3262 23602.8 135
//