ACCESSION: MSBNK-NaToxAq-NA001598
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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$SPLASH: splash10-001i-9700000000-1f073cffdfbc36c40cf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.14
  58.0651 C3H8N+ 1 58.0651 -1.29
  67.0542 C5H7+ 1 67.0542 -0.85
  69.0697 C5H9+ 1 69.0699 -2.38
  70.0652 C4H8N+ 1 70.0651 1.38
  72.0808 C4H10N+ 1 72.0808 0.04
  77.0386 C6H5+ 1 77.0386 -0.06
  79.0542 C6H7+ 1 79.0542 -0.04
  81.0699 C6H9+ 1 81.0699 -0.23
  84.0807 C5H10N+ 1 84.0808 -0.36
  91.0542 C7H7+ 1 91.0542 -0.44
  93.0699 C7H9+ 1 93.0699 -0.19
  95.0855 C7H11+ 1 95.0855 -0.09
  98.0963 C6H12N+ 1 98.0964 -1.03
  103.0544 C8H7+ 1 103.0542 1.89
  105.0698 C8H9+ 1 105.0699 -0.68
  107.0855 C8H11+ 1 107.0855 -0.44
  109.1011 C8H13+ 1 109.1012 -0.92
  115.0542 C9H7+ 1 115.0542 0.09
  117.0698 C9H9+ 1 117.0699 -0.51
  119.0855 C9H11+ 1 119.0855 -0.18
  121.1011 C9H13+ 1 121.1012 -0.68
  128.0619 C10H8+ 1 128.0621 -1.31
  129.0698 C10H9+ 1 129.0699 -0.24
  130.0777 C10H10+ 1 130.0777 -0.12
  131.0854 C10H11+ 1 131.0855 -0.59
  133.1011 C10H13+ 1 133.1012 -0.23
  135.1167 C10H15+ 1 135.1168 -0.68
  142.0777 C11H10+ 1 142.0777 0.15
  143.0855 C11H11+ 1 143.0855 -0.07
  144.0932 C11H12+ 1 144.0934 -1.23
  145.1011 C11H13+ 1 145.1012 -0.59
  147.1168 C11H15+ 1 147.1168 -0.15
  155.0856 C12H11+ 1 155.0855 0.16
  157.101 C12H13+ 1 157.1012 -1.12
  159.1169 C12H15+ 1 159.1168 0.15
  161.1327 C12H17+ 1 161.1325 1.1
  169.1008 C13H13+ 1 169.1012 -2.32
  171.1168 C13H15+ 1 171.1168 -0.24
  173.1322 C13H17+ 1 173.1325 -1.37
  183.1162 C14H15+ 1 183.1168 -3.32
  185.1325 C14H17+ 1 185.1325 -0.08
  187.148 C14H19+ 1 187.1481 -0.42
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.054 1291.3 8
  58.0651 2788.3 18
  67.0542 24202.6 160
  69.0697 3037.3 20
  70.0652 2067.1 13
  72.0808 4840.6 32
  77.0386 5360.5 35
  79.0542 30963.8 205
  81.0699 38622.9 256
  84.0807 150376 999
  91.0542 47011.7 312
  93.0699 40285.9 267
  95.0855 18912.9 125
  98.0963 1854.3 12
  103.0544 1284.1 8
  105.0698 60340.2 400
  107.0855 16485.9 109
  109.1011 15373.1 102
  115.0542 2111.8 14
  117.0698 22808.4 151
  119.0855 30078.7 199
  121.1011 4901.4 32
  128.0619 2338.3 15
  129.0698 10776.9 71
  130.0777 4631.3 30
  131.0854 26406.4 175
  133.1011 12283 81
  135.1167 2648.6 17
  142.0777 4449.7 29
  143.0855 9245.5 61
  144.0932 8734.4 58
  145.1011 18510.6 122
  147.1168 14449.2 95
  155.0856 1955.8 12
  157.101 7073.9 46
  159.1169 15878.1 105
  161.1327 4881.1 32
  169.1008 1631.1 10
  171.1168 4486.6 29
  173.1322 4303.9 28
  183.1162 1230.8 8
  185.1325 2452.9 16
  187.148 3183 21
//