ACCESSION: MSBNK-NaToxAq-NA001761
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 5.491 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 179.1666
MS$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$SPLASH: splash10-03di-0629000000-c2b0824bd3db165d80f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0542 C8H7+ 1 103.0542 -0.39
  105.0699 C8H9+ 1 105.0699 -0.13
  107.0854 C8H11+ 1 107.0855 -1.16
  109.1011 C8H13+ 1 109.1012 -0.75
  115.0543 C9H7+ 1 115.0542 0.81
  117.0699 C9H9+ 1 117.0699 0.03
  119.0855 C9H11+ 1 119.0855 0.11
  121.1013 C9H13+ 1 121.1012 0.88
  128.0623 C10H8+ 1 128.0621 1.64
  129.0699 C10H9+ 1 129.0699 0.56
  131.0856 C10H11+ 1 131.0855 0.32
  133.1012 C10H13+ 1 133.1012 0.44
  135.1169 C10H15+ 1 135.1168 0.67
  142.0778 C11H10+ 1 142.0777 0.48
  143.0856 C11H11+ 1 143.0855 0.8
  144.0934 C11H12+ 1 144.0934 0.27
  145.1012 C11H13+ 1 145.1012 0.49
  147.1169 C11H15+ 1 147.1168 0.32
  149.1326 C11H17+ 1 149.1325 1.05
  155.0859 C12H11+ 1 155.0855 2.64
  157.1013 C12H13+ 1 157.1012 0.76
  159.1169 C12H15+ 1 159.1168 0.47
  161.1326 C12H17+ 1 161.1325 0.55
  163.1485 C12H19+ 1 163.1481 2.39
  169.1008 C13H13+ 1 169.1012 -2.09
  171.1169 C13H15+ 1 171.1168 0.61
  173.1326 C13H17+ 1 173.1325 0.6
  175.1481 C13H19+ 1 175.1481 -0.11
  183.117 C14H15+ 1 183.1168 0.93
  185.1326 C14H17+ 1 185.1325 0.41
  187.1482 C14H19+ 1 187.1481 0.22
  199.1481 C15H19+ 1 199.1481 -0.19
  201.1638 C15H21+ 1 201.1638 0.03
  213.1637 C16H21+ 1 213.1638 -0.22
  225.1632 C17H21+ 1 225.1638 -2.72
  227.1795 C17H23+ 1 227.1794 0.12
  239.1793 C18H23+ 1 239.1794 -0.59
  241.1956 C18H25+ 1 241.1951 2.08
  269.2264 C20H29+ 1 269.2264 0.12
  298.2532 C21H32N+ 1 298.2529 0.93
  299.261 C21H33N+ 1 299.2608 0.89
  312.2686 C22H34N+ 1 312.2686 0.16
  326.2844 C23H36N+ 1 326.2842 0.67
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  103.0542 1933.6 1
  105.0699 16898.3 13
  107.0854 3217.2 2
  109.1011 3411.1 2
  115.0543 5632.8 4
  117.0699 15411.8 12
  119.0855 24442.5 20
  121.1013 9720.4 8
  128.0623 3660.7 3
  129.0699 13904.7 11
  131.0856 38649.8 31
  133.1012 29292.2 24
  135.1169 14650.6 12
  142.0778 2081.9 1
  143.0856 11165.4 9
  144.0934 4762.9 3
  145.1012 46630.7 38
  147.1169 74232.3 61
  149.1326 8470.2 6
  155.0859 1990.5 1
  157.1013 15389.5 12
  159.1169 156450 129
  161.1326 137901.1 113
  163.1485 3015.2 2
  169.1008 3477.8 2
  171.1169 19869.2 16
  173.1326 84143.1 69
  175.1481 13211.1 10
  183.117 3921.3 3
  185.1326 20570.6 16
  187.1482 94393.1 77
  199.1481 28409.3 23
  201.1638 12276.7 10
  213.1637 24885.5 20
  225.1632 5307.1 4
  227.1795 25795.9 21
  239.1793 3448.7 2
  241.1956 5028.1 4
  269.2264 218472.8 180
  298.2532 4842.8 3
  299.261 12579.6 10
  312.2686 1210952.9 999
  326.2844 7683.7 6
//