ACCESSION: MSBNK-NaToxAq-NA001335
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$SPLASH: splash10-03di-0829000000-fa02c773e73c31cf4b75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.07 C7H9+ 1 93.0699 1.06
  105.0699 C8H9+ 1 105.0699 -0.04
  107.0854 C8H11+ 1 107.0855 -0.87
  109.101 C8H13+ 1 109.1012 -1.81
  115.0542 C9H7+ 1 115.0542 -0.02
  117.0699 C9H9+ 1 117.0699 -0.2
  119.0855 C9H11+ 1 119.0855 0.13
  121.1013 C9H13+ 1 121.1012 0.84
  123.1167 C9H15+ 1 123.1168 -0.65
  128.0622 C10H8+ 1 128.0621 1.13
  129.0699 C10H9+ 1 129.0699 -0.18
  131.0855 C10H11+ 1 131.0855 0.03
  133.1012 C10H13+ 1 133.1012 -0.09
  135.1168 C10H15+ 1 135.1168 -0.06
  142.0774 C11H10+ 1 142.0777 -1.9
  143.0856 C11H11+ 1 143.0855 0.37
  144.0932 C11H12+ 1 144.0934 -0.99
  145.1012 C11H13+ 1 145.1012 0.1
  147.1168 C11H15+ 1 147.1168 0.07
  149.1326 C11H17+ 1 149.1325 0.51
  157.1012 C12H13+ 1 157.1012 0.27
  159.1169 C12H15+ 1 159.1168 0.4
  161.1325 C12H17+ 1 161.1325 0.35
  163.1479 C12H19+ 1 163.1481 -1.52
  169.1015 C13H13+ 1 169.1012 2.16
  171.1169 C13H15+ 1 171.1168 0.35
  173.1326 C13H17+ 1 173.1325 0.53
  175.1481 C13H19+ 1 175.1481 -0.17
  183.117 C14H15+ 1 183.1168 0.71
  185.1325 C14H17+ 1 185.1325 0.35
  187.1482 C14H19+ 1 187.1481 0.17
  189.1636 C14H21+ 1 189.1638 -1.14
  197.1319 C15H17+ 1 197.1325 -3.03
  199.148 C15H19+ 1 199.1481 -0.49
  201.1637 C15H21+ 1 201.1638 -0.2
  211.1479 C16H19+ 1 211.1481 -1.21
  213.1637 C16H21+ 1 213.1638 -0.42
  215.1796 C16H23+ 1 215.1794 0.99
  225.1644 C17H21+ 1 225.1638 2.72
  227.1794 C17H23+ 1 227.1794 -0.14
  239.1793 C18H23+ 1 239.1794 -0.71
  240.1873 C18H24+ 1 240.1873 0.18
  241.1956 C18H25+ 1 241.1951 2.15
  269.2263 C20H29+ 1 269.2264 -0.11
  281.2261 C21H29+ 1 281.2264 -1.02
  298.2528 C21H32N+ 1 298.2529 -0.48
  299.2611 C21H33N+ 1 299.2608 1.11
  312.2685 C22H34N+ 1 312.2686 -0.17
  314.2845 C22H36N+ 1 314.2842 0.72
  326.2844 C23H36N+ 1 326.2842 0.49
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  93.07 2102.6 1
  105.0699 26663.6 15
  107.0854 5755.8 3
  109.101 6011.1 3
  115.0542 9684.8 5
  117.0699 28534.1 16
  119.0855 41371.7 23
  121.1013 15060.6 8
  123.1167 5902.5 3
  128.0622 5411.3 3
  129.0699 22501.4 12
  131.0855 69653.7 39
  133.1012 46445.2 26
  135.1168 24446.3 14
  142.0774 2273.5 1
  143.0856 18441.8 10
  144.0932 8129.2 4
  145.1012 85853.1 49
  147.1168 135082.7 77
  149.1326 14280.5 8
  157.1012 26681.7 15
  159.1169 279910.3 160
  161.1325 237031.7 136
  163.1479 2735.8 1
  169.1015 5966.2 3
  171.1169 35220.2 20
  173.1326 138797.7 79
  175.1481 19889.1 11
  183.117 9627.4 5
  185.1325 38555 22
  187.1482 164269.2 94
  189.1636 4580.9 2
  197.1319 4812.2 2
  199.148 48994.6 28
  201.1637 29224.1 16
  211.1479 9880.2 5
  213.1637 39853.8 22
  215.1796 3322.9 1
  225.1644 7774.3 4
  227.1794 36208.3 20
  239.1793 7303.3 4
  240.1873 8333.8 4
  241.1956 7156 4
  269.2263 367202.6 210
  281.2261 7976 4
  298.2528 10609.4 6
  299.2611 18603.8 10
  312.2685 1740799.5 999
  314.2845 2839.5 1
  326.2844 12985 7
//