ACCESSION: MSBNK-NaToxAq-NA001776
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 110%; 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 29

CH$NAME: (+)-Lupanine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₄N₂O
CH$EXACT_MASS: 248.1889
CH$SMILES: C1CCN2CC3CC(C2C1)CN4C3CCCC4=O
CH$IUPAC: InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2
CH$LINK: INCHIKEY JYIJIIVLEOETIQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:119201

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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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 0.596 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.2168
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1961
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$SPLASH: splash10-000t-9810000000-427818e4a141db304272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0181 C3H3O+ 1 55.0178 4.29
  55.0542 C4H7+ 1 55.0542 -1.35
  67.0542 C5H7+ 1 67.0542 -0.82
  68.0493 C4H6N+ 1 68.0495 -3.24
  69.0697 C5H9+ 1 69.0699 -1.91
  70.0651 C4H8N+ 1 70.0651 -0.22
  77.0386 C6H5+ 1 77.0386 0.08
  79.0543 C6H7+ 1 79.0542 0.57
  80.0495 C5H6N+ 1 80.0495 0.08
  81.0575 C5H7N+ 1 81.0573 2
  81.0699 C6H9+ 1 81.0699 0.17
  82.0652 C5H8N+ 1 82.0651 0.33
  84.0808 C5H10N+ 1 84.0808 -0.06
  85.0648 C5H9O+ 1 85.0648 0.15
  91.0542 C7H7+ 1 91.0542 -0.2
  93.0699 C7H9+ 1 93.0699 0.19
  94.0651 C6H8N+ 1 94.0651 -0.12
  95.0732 C6H9N+ 1 95.073 2.38
  95.0856 C7H11+ 1 95.0855 0.67
  96.0808 C6H10N+ 1 96.0808 -0.01
  98.06 C5H8NO+ 1 98.06 0.09
  98.0964 C6H12N+ 1 98.0964 0.16
  100.0758 C5H10NO+ 1 100.0757 1.4
  105.0698 C8H9+ 1 105.0699 -0.28
  106.0655 C7H8N+ 1 106.0651 3.51
  107.0727 C7H9N+ 1 107.073 -2.56
  107.0856 C8H11+ 1 107.0855 0.55
  108.0809 C7H10N+ 1 108.0808 1.09
  109.0886 C7H11N+ 1 109.0886 0.18
  110.0964 C7H12N+ 1 110.0964 0.19
  112.0756 C6H10NO+ 1 112.0757 -0.55
  114.0913 C6H12NO+ 1 114.0913 -0.13
  119.0854 C9H11+ 1 119.0855 -0.85
  120.0808 C8H10N+ 1 120.0808 -0.11
  122.0964 C8H12N+ 1 122.0964 0.03
  124.1122 C8H14N+ 1 124.1121 0.64
  131.0857 C10H11+ 1 131.0855 1.02
  133.1011 C10H13+ 1 133.1012 -0.59
  134.0965 C9H12N+ 1 134.0964 0.69
  135.1041 C9H13N+ 1 135.1043 -1.45
  136.1121 C9H14N+ 1 136.1121 -0.09
  138.1282 C9H16N+ 1 138.1277 3.44
  148.1121 C10H14N+ 1 148.1121 0.45
  150.0913 C9H12NO+ 1 150.0913 0
  150.1277 C10H16N+ 1 150.1277 0.15
  152.1067 C9H14NO+ 1 152.107 -1.81
  152.1434 C10H18N+ 1 152.1434 0.33
  166.122 C10H16NO+ 1 166.1226 -3.87
  176.1434 C12H18N+ 1 176.1434 0.16
  247.1807 C15H23N2O+ 1 247.1805 0.88
  249.1961 C15H25N2O+ 1 249.1961 -0.09
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  55.0181 4146.4 17
  55.0542 9345.4 38
  67.0542 50929.2 210
  68.0493 9975.7 41
  69.0697 6111.3 25
  70.0651 139081.3 576
  77.0386 8880.6 36
  79.0543 50742.9 210
  80.0495 59705.7 247
  81.0575 5225.2 21
  81.0699 31092.1 128
  82.0652 49660.3 205
  84.0808 241130.1 999
  85.0648 38782.8 160
  91.0542 48730.8 201
  93.0699 41887.9 173
  94.0651 38799.4 160
  95.0732 5938.5 24
  95.0856 20039.3 83
  96.0808 74030.9 306
  98.06 25044.7 103
  98.0964 162968.6 675
  100.0758 7320.2 30
  105.0698 27687 114
  106.0655 6790.1 28
  107.0727 7983 33
  107.0856 16120.6 66
  108.0809 54517.7 225
  109.0886 15742 65
  110.0964 33838.5 140
  112.0756 108556.9 449
  114.0913 60571.6 250
  119.0854 6243 25
  120.0808 23362.4 96
  122.0964 59112.1 244
  124.1122 24964.9 103
  131.0857 5077.7 21
  133.1011 4928 20
  134.0965 95109.5 394
  135.1041 17154.3 71
  136.1121 186246 771
  138.1282 7424.3 30
  148.1121 47562.5 197
  150.0913 8228.5 34
  150.1277 152285.1 630
  152.1067 8414.9 34
  152.1434 35340.1 146
  166.122 4439.4 18
  176.1434 8101.9 33
  247.1807 13974.2 57
  249.1961 146686.9 607
//