ACCESSION: MSBNK-NaToxAq-NA001083
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 5.555 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$SPLASH: splash10-03di-0839000000-ff9593a684598886d007
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.59
  105.0698 C8H9+ 1 105.0699 -0.39
  107.0855 C8H11+ 1 107.0855 -0.59
  109.1012 C8H13+ 1 109.1012 -0.09
  115.0543 C9H7+ 1 115.0542 0.28
  117.0699 C9H9+ 1 117.0699 0.4
  119.0855 C9H11+ 1 119.0855 0.05
  121.1012 C9H13+ 1 121.1012 0.42
  123.1166 C9H15+ 1 123.1168 -1.46
  128.0621 C10H8+ 1 128.0621 0.73
  129.0698 C10H9+ 1 129.0699 -0.22
  130.0783 C10H10+ 1 130.0777 4.35
  131.0855 C10H11+ 1 131.0855 0.01
  133.1012 C10H13+ 1 133.1012 0.38
  135.1168 C10H15+ 1 135.1168 0.17
  141.0696 C11H9+ 1 141.0699 -1.69
  142.0777 C11H10+ 1 142.0777 0.25
  143.0856 C11H11+ 1 143.0855 0.67
  144.0932 C11H12+ 1 144.0934 -0.81
  145.1012 C11H13+ 1 145.1012 0.24
  147.1169 C11H15+ 1 147.1168 0.24
  149.1326 C11H17+ 1 149.1325 1.05
  157.1014 C12H13+ 1 157.1012 1.13
  159.1169 C12H15+ 1 159.1168 0.46
  161.1326 C12H17+ 1 161.1325 0.49
  163.148 C12H19+ 1 163.1481 -0.61
  169.1008 C13H13+ 1 169.1012 -2.19
  171.117 C13H15+ 1 171.1168 0.89
  173.1326 C13H17+ 1 173.1325 0.64
  175.1482 C13H19+ 1 175.1481 0.14
  183.117 C14H15+ 1 183.1168 0.94
  185.1326 C14H17+ 1 185.1325 0.53
  187.1482 C14H19+ 1 187.1481 0.53
  189.1638 C14H21+ 1 189.1638 -0.11
  197.1327 C15H17+ 1 197.1325 1.14
  199.1482 C15H19+ 1 199.1481 0.14
  200.1567 C15H20+ 1 200.156 3.96
  201.1638 C15H21+ 1 201.1638 0.23
  211.1483 C16H19+ 1 211.1481 0.59
  213.1639 C16H21+ 1 213.1638 0.65
  215.1793 C16H23+ 1 215.1794 -0.43
  225.1639 C17H21+ 1 225.1638 0.68
  227.1795 C17H23+ 1 227.1794 0.12
  239.1798 C18H23+ 1 239.1794 1.54
  240.1878 C18H24+ 1 240.1873 2.36
  241.1953 C18H25+ 1 241.1951 0.83
  253.194 C19H25+ 1 253.1951 -4.16
  269.2265 C20H29+ 1 269.2264 0.3
  281.2264 C21H29+ 1 281.2264 0.13
  298.2532 C21H32N+ 1 298.2529 0.97
  299.2611 C21H33N+ 1 299.2608 1.33
  312.2687 C22H34N+ 1 312.2686 0.28
  314.2851 C22H36N+ 1 314.2842 2.82
  326.2843 C23H36N+ 1 326.2842 0.12
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  91.0541 1798.8 1
  105.0698 16494.2 16
  107.0855 4442.2 4
  109.1012 4184.7 4
  115.0543 6261.9 6
  117.0699 17964.2 18
  119.0855 25461.8 25
  121.1012 9272.9 9
  123.1166 3309.4 3
  128.0621 3184.5 3
  129.0698 12212.9 12
  130.0783 2163.8 2
  131.0855 40581.1 40
  133.1012 28678.4 28
  135.1168 13376.4 13
  141.0696 1201.4 1
  142.0777 3034 3
  143.0856 12310.8 12
  144.0932 4817.4 4
  145.1012 51990 52
  147.1169 80551 81
  149.1326 8783.4 8
  157.1014 19344.1 19
  159.1169 165578.3 166
  161.1326 142084.1 142
  163.148 2126.6 2
  169.1008 2491.8 2
  171.117 20461.1 20
  173.1326 84634.5 85
  175.1482 12800 12
  183.117 4828.2 4
  185.1326 23962.7 24
  187.1482 97362.5 97
  189.1638 3421.7 3
  197.1327 3882.3 3
  199.1482 30264.1 30
  200.1567 3764.3 3
  201.1638 15365.7 15
  211.1483 6049.3 6
  213.1639 26512.9 26
  215.1793 2894.7 2
  225.1639 5991.5 6
  227.1795 24176.8 24
  239.1798 3877 3
  240.1878 4653.4 4
  241.1953 5013.6 5
  253.194 1873.4 1
  269.2265 223870.4 225
  281.2264 6023.8 6
  298.2532 5669.2 5
  299.2611 11175 11
  312.2687 992826 999
  314.2851 2740.4 2
  326.2843 8987.9 9
//