ACCESSION: MSBNK-NaToxAq-NA001760
RECORD_TITLE: Conessine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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 5.491 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$SPLASH: splash10-001i-9600000000-0962af2f30775baeea0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -2.12
  67.0542 C5H7+ 1 67.0542 -0.82
  69.0697 C5H9+ 1 69.0699 -2.02
  70.065 C4H8N+ 1 70.0651 -1.64
  72.0808 C4H10N+ 1 72.0808 -0.24
  77.0385 C6H5+ 1 77.0386 -0.42
  79.0542 C6H7+ 1 79.0542 -0.3
  81.0698 C6H9+ 1 81.0699 -0.48
  84.0807 C5H10N+ 1 84.0808 -0.61
  91.0542 C7H7+ 1 91.0542 -0.79
  93.0698 C7H9+ 1 93.0699 -0.63
  95.0855 C7H11+ 1 95.0855 -0.53
  98.0965 C6H12N+ 1 98.0964 0.62
  105.0698 C8H9+ 1 105.0699 -0.79
  107.0855 C8H11+ 1 107.0855 -0.59
  109.1011 C8H13+ 1 109.1012 -1.1
  115.0544 C9H7+ 1 115.0542 1.08
  116.0621 C9H8+ 1 116.0621 0.15
  117.0698 C9H9+ 1 117.0699 -0.24
  119.0855 C9H11+ 1 119.0855 -0.47
  121.1012 C9H13+ 1 121.1012 0
  128.062 C10H8+ 1 128.0621 -0.74
  129.0698 C10H9+ 1 129.0699 -0.62
  130.0776 C10H10+ 1 130.0777 -0.61
  131.0854 C10H11+ 1 131.0855 -0.61
  133.1009 C10H13+ 1 133.1012 -1.85
  135.1164 C10H15+ 1 135.1168 -3.05
  136.1119 C9H14N+ 1 136.1121 -1.21
  141.0699 C11H9+ 1 141.0699 -0.05
  142.0775 C11H10+ 1 142.0777 -1.24
  143.0855 C11H11+ 1 143.0855 -0.16
  144.0931 C11H12+ 1 144.0934 -1.63
  145.1011 C11H13+ 1 145.1012 -0.35
  147.1167 C11H15+ 1 147.1168 -1.03
  155.086 C12H11+ 1 155.0855 2.74
  157.1009 C12H13+ 1 157.1012 -1.67
  159.1168 C12H15+ 1 159.1168 -0.11
  161.1326 C12H17+ 1 161.1325 0.64
  169.1004 C13H13+ 1 169.1012 -4.35
  171.1163 C13H15+ 1 171.1168 -2.87
  173.1322 C13H17+ 1 173.1325 -1.52
  185.1322 C14H17+ 1 185.1325 -1.74
  187.1485 C14H19+ 1 187.1481 2.1
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  58.065 2516.2 18
  67.0542 23361.9 170
  69.0697 2111 15
  70.065 1907 13
  72.0808 4514.2 32
  77.0385 5595 40
  79.0542 31233.8 228
  81.0698 36025.7 263
  84.0807 136733.7 999
  91.0542 50741 370
  93.0698 39415.9 287
  95.0855 15859 115
  98.0965 2168.3 15
  105.0698 58170.7 425
  107.0855 13768.3 100
  109.1011 10629.6 77
  115.0544 3226.5 23
  116.0621 1552.5 11
  117.0698 20209.6 147
  119.0855 23847.6 174
  121.1012 3078.7 22
  128.062 3755.8 27
  129.0698 11532.8 84
  130.0776 6118.5 44
  131.0854 24473.8 178
  133.1009 9314.2 68
  135.1164 2210.7 16
  136.1119 2575.6 18
  141.0699 1651.7 12
  142.0775 3709.3 27
  143.0855 8299 60
  144.0931 5372.3 39
  145.1011 14444.6 105
  147.1167 8629.5 63
  155.086 1533.1 11
  157.1009 6235.3 45
  159.1168 9767.7 71
  161.1326 2789.6 20
  169.1004 1537.2 11
  171.1163 2860 20
  173.1322 2653.6 19
  185.1322 1480.8 10
  187.1485 1229.4 8
//