ACCESSION: MSBNK-NaToxAq-NA001597
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-03di-0629000000-ddd7f68d487eff75538f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0699 C8H9+ 1 105.0699 0.41
  107.0855 C8H11+ 1 107.0855 -0.09
  109.1013 C8H13+ 1 109.1012 1.53
  115.0543 C9H7+ 1 115.0542 0.49
  117.0699 C9H9+ 1 117.0699 0.02
  119.0856 C9H11+ 1 119.0855 0.4
  121.1012 C9H13+ 1 121.1012 0.26
  123.1169 C9H15+ 1 123.1168 0.87
  128.062 C10H8+ 1 128.0621 -0.71
  129.07 C10H9+ 1 129.0699 0.94
  130.0778 C10H10+ 1 130.0777 0.81
  131.0856 C10H11+ 1 131.0855 0.22
  133.1012 C10H13+ 1 133.1012 0.45
  135.117 C10H15+ 1 135.1168 1.02
  142.0778 C11H10+ 1 142.0777 1.01
  143.0856 C11H11+ 1 143.0855 0.46
  144.0931 C11H12+ 1 144.0934 -1.66
  145.1012 C11H13+ 1 145.1012 0.47
  147.1169 C11H15+ 1 147.1168 0.47
  149.1325 C11H17+ 1 149.1325 0.26
  155.0851 C12H11+ 1 155.0855 -2.5
  157.1013 C12H13+ 1 157.1012 1.02
  159.1169 C12H15+ 1 159.1168 0.62
  161.1326 C12H17+ 1 161.1325 0.62
  163.148 C12H19+ 1 163.1481 -0.88
  169.1016 C13H13+ 1 169.1012 2.46
  171.117 C13H15+ 1 171.1168 1.19
  173.1326 C13H17+ 1 173.1325 0.92
  175.1482 C13H19+ 1 175.1481 0.3
  183.1169 C14H15+ 1 183.1168 0.26
  185.1326 C14H17+ 1 185.1325 0.41
  187.1482 C14H19+ 1 187.1481 0.4
  189.1643 C14H21+ 1 189.1638 2.56
  197.1325 C15H17+ 1 197.1325 0.3
  199.1481 C15H19+ 1 199.1481 -0.03
  200.1561 C15H20+ 1 200.156 0.57
  201.1638 C15H21+ 1 201.1638 0.03
  211.1485 C16H19+ 1 211.1481 1.69
  213.1638 C16H21+ 1 213.1638 0.15
  225.1636 C17H21+ 1 225.1638 -0.73
  227.1795 C17H23+ 1 227.1794 0.4
  239.179 C18H23+ 1 239.1794 -1.66
  240.1876 C18H24+ 1 240.1873 1.45
  241.1956 C18H25+ 1 241.1951 2.08
  269.2264 C20H29+ 1 269.2264 0.08
  273.245 C19H31N+ 1 273.2451 -0.22
  281.2261 C21H29+ 1 281.2264 -1.15
  298.2524 C21H32N+ 1 298.2529 -1.72
  299.2611 C21H33N+ 1 299.2608 1.2
  312.2686 C22H34N+ 1 312.2686 0.21
  326.2839 C23H36N+ 1 326.2842 -0.92
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  105.0699 19985.2 12
  107.0855 5433.2 3
  109.1013 3631.3 2
  115.0543 6291.2 3
  117.0699 20366.4 12
  119.0856 31544.5 19
  121.1012 9478.6 5
  123.1169 4623 2
  128.062 5747.6 3
  129.07 15088.1 9
  130.0778 3294.9 2
  131.0856 52114 32
  133.1012 37429.7 23
  135.117 19998.9 12
  142.0778 3448.1 2
  143.0856 13149.8 8
  144.0931 5138.6 3
  145.1012 61251.5 38
  147.1169 93951.5 58
  149.1325 9061.5 5
  155.0851 2301.1 1
  157.1013 22759.5 14
  159.1169 208203.7 129
  161.1326 172756.3 107
  163.148 3194.8 1
  169.1016 4767.9 2
  171.117 21220 13
  173.1326 106623.9 66
  175.1482 15469.1 9
  183.1169 3671.1 2
  185.1326 26344.9 16
  187.1482 120468.5 75
  189.1643 3399.7 2
  197.1325 3019 1
  199.1481 36186.3 22
  200.1561 3802.3 2
  201.1638 17923.3 11
  211.1485 8259.1 5
  213.1638 32665.3 20
  225.1636 6817.3 4
  227.1795 28106.2 17
  239.179 4085.3 2
  240.1876 6699.5 4
  241.1956 5904.7 3
  269.2264 281139.7 175
  273.245 2127 1
  281.2261 6117.7 3
  298.2524 6048.3 3
  299.2611 13239.8 8
  312.2686 1600434.6 999
  326.2839 6894.8 4
//