ACCESSION: MSBNK-NaToxAq-NA001656
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 0.482 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.1955
MS$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$SPLASH: splash10-000b-3950000000-e86590c04e0ecd4d8add
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.63
  67.0542 C5H7+ 1 67.0542 -0.62
  68.0493 C4H6N+ 1 68.0495 -2.03
  70.0651 C4H8N+ 1 70.0651 -0.47
  79.0541 C6H7+ 1 79.0542 -1.1
  80.0495 C5H6N+ 1 80.0495 0.23
  81.07 C6H9+ 1 81.0699 1.75
  82.0651 C5H8N+ 1 82.0651 0.03
  84.0808 C5H10N+ 1 84.0808 -0.09
  85.0648 C5H9O+ 1 85.0648 -0.17
  86.0965 C5H12N+ 1 86.0964 0.77
  91.0542 C7H7+ 1 91.0542 0.23
  93.0699 C7H9+ 1 93.0699 0.05
  94.0651 C6H8N+ 1 94.0651 -0.11
  95.0855 C7H11+ 1 95.0855 -0.33
  96.0808 C6H10N+ 1 96.0808 -0.01
  98.06 C5H8NO+ 1 98.06 -0.17
  98.0964 C6H12N+ 1 98.0964 -0.33
  100.0758 C5H10NO+ 1 100.0757 0.83
  105.0699 C8H9+ 1 105.0699 0.12
  107.0856 C8H11+ 1 107.0855 0.41
  108.0806 C7H10N+ 1 108.0808 -1.4
  109.0885 C7H11N+ 1 109.0886 -0.54
  110.0601 C6H8NO+ 1 110.06 0.58
  110.0963 C7H12N+ 1 110.0964 -0.88
  112.0756 C6H10NO+ 1 112.0757 -0.46
  114.0913 C6H12NO+ 1 114.0913 -0.59
  122.0964 C8H12N+ 1 122.0964 -0.59
  124.0758 C7H10NO+ 1 124.0757 1.13
  124.112 C8H14N+ 1 124.1121 -0.84
  133.1011 C10H13+ 1 133.1012 -0.58
  134.0964 C9H12N+ 1 134.0964 -0.21
  135.1036 C9H13N+ 1 135.1043 -4.83
  136.112 C9H14N+ 1 136.1121 -0.43
  138.1277 C9H16N+ 1 138.1277 -0.21
  148.1121 C10H14N+ 1 148.1121 0.08
  150.1277 C10H16N+ 1 150.1277 -0.24
  152.1071 C9H14NO+ 1 152.107 0.49
  152.1434 C10H18N+ 1 152.1434 0.03
  162.0911 C10H12NO+ 1 162.0913 -1.19
  166.123 C10H16NO+ 1 166.1226 2.31
  176.1431 C12H18N+ 1 176.1434 -1.51
  188.1428 C13H18N+ 1 188.1434 -3.32
  189.1391 C12H17N2+ 1 189.1386 2.59
  204.1385 C13H18NO+ 1 204.1383 1.27
  206.1545 C13H20NO+ 1 206.1539 2.87
  218.1546 C14H20NO+ 1 218.1539 2.88
  220.1701 C14H22NO+ 1 220.1696 2.35
  231.1854 C15H23N2+ 1 231.1856 -0.93
  247.1804 C15H23N2O+ 1 247.1805 -0.51
  249.196 C15H25N2O+ 1 249.1961 -0.38
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  55.054 5060.9 5
  67.0542 30097.5 33
  68.0493 4885.9 5
  70.0651 170394.9 187
  79.0541 14555.8 16
  80.0495 41448.2 45
  81.07 14271.5 15
  82.0651 20965.9 23
  84.0808 108846.6 119
  85.0648 95589.5 105
  86.0965 4765.3 5
  91.0542 19050 20
  93.0699 15578.5 17
  94.0651 15399.2 16
  95.0855 8132.2 8
  96.0808 62256.6 68
  98.06 15918.6 17
  98.0964 148056.1 162
  100.0758 10273.9 11
  105.0699 13165.9 14
  107.0856 10503.9 11
  108.0806 21205.7 23
  109.0885 6273.8 6
  110.0601 4700.1 5
  110.0963 17558.6 19
  112.0756 102806.3 113
  114.0913 398414.2 438
  122.0964 28917.4 31
  124.0758 4449.8 4
  124.112 22785.5 25
  133.1011 7899.3 8
  134.0964 101393.5 111
  135.1036 4424.2 4
  136.112 701167.5 771
  138.1277 13186.8 14
  148.1121 40427 44
  150.1277 224344.2 246
  152.1071 16594.6 18
  152.1434 40839.5 44
  162.0911 3540.6 3
  166.123 9495.2 10
  176.1431 7260 7
  188.1428 4007 4
  189.1391 5121.7 5
  204.1385 12073.9 13
  206.1545 6758.3 7
  218.1546 6437.3 7
  220.1701 6314.6 6
  231.1854 17633 19
  247.1804 82694.4 91
  249.196 907730.3 999
//