ACCESSION: MSBNK-NaToxAq-NA001840
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 5.398 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$SPLASH: splash10-03di-0729000000-8f591d3568d84ea84842
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0698 C8H9+ 1 105.0699 -1.08
  107.0854 C8H11+ 1 107.0855 -0.82
  109.1011 C8H13+ 1 109.1012 -0.37
  115.054 C9H7+ 1 115.0542 -1.6
  117.0698 C9H9+ 1 117.0699 -0.48
  119.0855 C9H11+ 1 119.0855 -0.62
  121.101 C9H13+ 1 121.1012 -1.31
  123.1168 C9H15+ 1 123.1168 -0.51
  128.0617 C10H8+ 1 128.0621 -2.72
  129.0698 C10H9+ 1 129.0699 -0.7
  130.0777 C10H10+ 1 130.0777 0.35
  131.0854 C10H11+ 1 131.0855 -0.72
  133.1011 C10H13+ 1 133.1012 -0.38
  135.1168 C10H15+ 1 135.1168 -0.38
  143.0855 C11H11+ 1 143.0855 0.07
  144.0935 C11H12+ 1 144.0934 0.91
  145.1011 C11H13+ 1 145.1012 -0.57
  147.1167 C11H15+ 1 147.1168 -0.57
  149.1325 C11H17+ 1 149.1325 0.15
  155.0854 C12H11+ 1 155.0855 -0.67
  157.1012 C12H13+ 1 157.1012 0.22
  159.1168 C12H15+ 1 159.1168 -0.44
  161.1324 C12H17+ 1 161.1325 -0.23
  169.1011 C13H13+ 1 169.1012 -0.29
  171.1168 C13H15+ 1 171.1168 -0.01
  173.1325 C13H17+ 1 173.1325 0
  175.148 C13H19+ 1 175.1481 -0.69
  185.1324 C14H17+ 1 185.1325 -0.36
  187.148 C14H19+ 1 187.1481 -0.44
  199.1479 C15H19+ 1 199.1481 -1.14
  201.1639 C15H21+ 1 201.1638 0.84
  211.1484 C16H19+ 1 211.1481 1.38
  213.1636 C16H21+ 1 213.1638 -0.94
  227.179 C17H23+ 1 227.1794 -1.79
  240.1869 C18H24+ 1 240.1873 -1.48
  241.1948 C18H25+ 1 241.1951 -0.97
  269.2262 C20H29+ 1 269.2264 -0.59
  281.2262 C21H29+ 1 281.2264 -0.72
  298.2527 C21H32N+ 1 298.2529 -0.91
  299.2608 C21H33N+ 1 299.2608 0.08
  312.2684 C22H34N+ 1 312.2686 -0.56
  326.2848 C23H36N+ 1 326.2842 1.62
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  105.0698 12847.1 15
  107.0854 1773.4 2
  109.1011 4054.7 4
  115.054 5251.8 6
  117.0698 12070.2 14
  119.0855 19032.6 22
  121.101 7142.1 8
  123.1168 2005.3 2
  128.0617 2327 2
  129.0698 8808.3 10
  130.0777 2496.6 2
  131.0854 34599.9 41
  133.1011 23920.6 28
  135.1168 10875 12
  143.0855 6931.1 8
  144.0935 3211.7 3
  145.1011 37180.3 44
  147.1167 55976.2 66
  149.1325 6114.7 7
  155.0854 2789 3
  157.1012 12317.7 14
  159.1168 127016 151
  161.1324 104504.2 124
  169.1011 2342.9 2
  171.1168 15207.5 18
  173.1325 62179.7 74
  175.148 8423.2 10
  185.1324 16515.9 19
  187.148 77036.5 92
  199.1479 22939.3 27
  201.1639 9777.4 11
  211.1484 3404.1 4
  213.1636 20323.7 24
  227.179 16236 19
  240.1869 4461.8 5
  241.1948 3426.7 4
  269.2262 163279.2 195
  281.2262 2525.5 3
  298.2527 5004.6 5
  299.2608 8568.2 10
  312.2684 835883.9 999
  326.2848 4254.5 5
//