ACCESSION: MSBNK-NaToxAq-NA001337
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-03di-0729000000-206b8fdbc9dd97c83568
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0544 C7H7+ 1 91.0542 2.29
  105.0698 C8H9+ 1 105.0699 -0.69
  107.0856 C8H11+ 1 107.0855 0.76
  109.1012 C8H13+ 1 109.1012 0.14
  115.0543 C9H7+ 1 115.0542 0.31
  117.0699 C9H9+ 1 117.0699 -0.2
  119.0856 C9H11+ 1 119.0855 0.2
  121.1011 C9H13+ 1 121.1012 -0.6
  123.1168 C9H15+ 1 123.1168 0.1
  128.062 C10H8+ 1 128.0621 -0.66
  129.07 C10H9+ 1 129.0699 0.64
  130.0782 C10H10+ 1 130.0777 4.03
  131.0855 C10H11+ 1 131.0855 0.03
  133.1012 C10H13+ 1 133.1012 0.37
  135.1168 C10H15+ 1 135.1168 -0.52
  142.0777 C11H10+ 1 142.0777 0.25
  143.0854 C11H11+ 1 143.0855 -0.59
  144.0932 C11H12+ 1 144.0934 -1.2
  145.1012 C11H13+ 1 145.1012 0.31
  147.1169 C11H15+ 1 147.1168 0.38
  149.1326 C11H17+ 1 149.1325 0.92
  157.1013 C12H13+ 1 157.1012 0.85
  159.1169 C12H15+ 1 159.1168 0.5
  161.1326 C12H17+ 1 161.1325 0.63
  163.1483 C12H19+ 1 163.1481 1.19
  169.102 C13H13+ 1 169.1012 4.87
  171.1169 C13H15+ 1 171.1168 0.35
  173.1326 C13H17+ 1 173.1325 0.53
  175.1482 C13H19+ 1 175.1481 0.53
  183.1168 C14H15+ 1 183.1168 -0.21
  185.1325 C14H17+ 1 185.1325 0.11
  187.1482 C14H19+ 1 187.1481 0.33
  189.1639 C14H21+ 1 189.1638 0.71
  197.1324 C15H17+ 1 197.1325 -0.55
  199.1481 C15H19+ 1 199.1481 -0.18
  201.1639 C15H21+ 1 201.1638 0.48
  211.1483 C16H19+ 1 211.1481 0.89
  213.1637 C16H21+ 1 213.1638 -0.21
  215.1791 C16H23+ 1 215.1794 -1.71
  225.1643 C17H21+ 1 225.1638 2.51
  227.1794 C17H23+ 1 227.1794 -0.2
  239.1791 C18H23+ 1 239.1794 -1.29
  240.187 C18H24+ 1 240.1873 -1.09
  241.1959 C18H25+ 1 241.1951 3.41
  269.2264 C20H29+ 1 269.2264 0
  281.2259 C21H29+ 1 281.2264 -1.56
  298.2525 C21H32N+ 1 298.2529 -1.3
  299.261 C21H33N+ 1 299.2608 0.8
  312.2686 C22H34N+ 1 312.2686 -0.07
  314.2847 C22H36N+ 1 314.2842 1.5
  326.2842 C23H36N+ 1 326.2842 -0.08
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  91.0544 3457 1
  105.0698 27086.2 14
  107.0856 5841.8 3
  109.1012 5446.3 2
  115.0543 8269.2 4
  117.0699 24952.8 13
  119.0856 42363.3 23
  121.1011 13794.4 7
  123.1168 8616.6 4
  128.062 8179.2 4
  129.07 17393.4 9
  130.0782 2073.7 1
  131.0855 65710.7 35
  133.1012 48353 26
  135.1168 22512.3 12
  142.0777 5259.7 2
  143.0854 17447.2 9
  144.0932 6535.6 3
  145.1012 78359.7 42
  147.1169 123633.2 67
  149.1326 13640.4 7
  157.1013 28272.4 15
  159.1169 257998.5 140
  161.1326 212736.5 115
  163.1483 3661.8 1
  169.102 3633.4 1
  171.1169 33997.5 18
  173.1326 131424.5 71
  175.1482 17109.7 9
  183.1168 7029.8 3
  185.1325 34162.1 18
  187.1482 161549.4 87
  189.1639 5391.4 2
  197.1324 5713.4 3
  199.1481 49589.8 27
  201.1639 27837.5 15
  211.1483 10351 5
  213.1637 37292.8 20
  215.1791 4821.3 2
  225.1643 5998 3
  227.1794 37076.9 20
  239.1791 5122.7 2
  240.187 6797.7 3
  241.1959 8047.6 4
  269.2264 351675.7 191
  281.2259 8345.8 4
  298.2525 7656.7 4
  299.261 16911.6 9
  312.2686 1834203.4 999
  314.2847 4213.5 2
  326.2842 15398.2 8
//