ACCESSION: MSBNK-NaToxAq-NA001778
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-001j-9600000000-56f15b4e14ecbb5cae1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.48
  68.0493 C4H6N+ 1 68.0495 -2.12
  69.07 C5H9+ 1 69.0699 1.62
  70.0651 C4H8N+ 1 70.0651 -0.33
  77.0386 C6H5+ 1 77.0386 0.47
  79.0542 C6H7+ 1 79.0542 0.28
  80.0495 C5H6N+ 1 80.0495 0.08
  81.0572 C5H7N+ 1 81.0573 -1.01
  81.0699 C6H9+ 1 81.0699 0.27
  82.0651 C5H8N+ 1 82.0651 0.24
  84.0808 C5H10N+ 1 84.0808 -0.06
  85.0648 C5H9O+ 1 85.0648 -0.29
  91.0542 C7H7+ 1 91.0542 0.05
  93.0575 C6H7N+ 1 93.0573 1.78
  93.0699 C7H9+ 1 93.0699 -0.22
  94.0651 C6H8N+ 1 94.0651 -0.04
  95.0729 C6H9N+ 1 95.073 -0.75
  95.0855 C7H11+ 1 95.0855 0.11
  96.0808 C6H10N+ 1 96.0808 -0.25
  98.0601 C5H8NO+ 1 98.06 0.17
  98.0964 C6H12N+ 1 98.0964 0
  100.0761 C5H10NO+ 1 100.0757 3.99
  105.0698 C8H9+ 1 105.0699 -0.64
  106.0651 C7H8N+ 1 106.0651 -0.23
  107.0731 C7H9N+ 1 107.073 1.43
  107.0855 C8H11+ 1 107.0855 -0.23
  108.0808 C7H10N+ 1 108.0808 0.31
  109.0886 C7H11N+ 1 109.0886 -0.31
  109.1014 C8H13+ 1 109.1012 2.46
  110.0964 C7H12N+ 1 110.0964 -0.57
  112.0756 C6H10NO+ 1 112.0757 -0.55
  114.0912 C6H12NO+ 1 114.0913 -0.93
  120.0808 C8H10N+ 1 120.0808 0.08
  121.0888 C8H11N+ 1 121.0886 1.85
  122.0964 C8H12N+ 1 122.0964 -0.22
  124.1122 C8H14N+ 1 124.1121 1.38
  134.0964 C9H12N+ 1 134.0964 0.01
  135.1041 C9H13N+ 1 135.1043 -1.11
  136.1121 C9H14N+ 1 136.1121 0.02
  138.1279 C9H16N+ 1 138.1277 1.23
  148.1121 C10H14N+ 1 148.1121 0.35
  150.0912 C9H12NO+ 1 150.0913 -1.22
  150.1277 C10H16N+ 1 150.1277 -0.16
  152.1434 C10H18N+ 1 152.1434 -0.07
  162.128 C11H16N+ 1 162.1277 1.87
  189.1384 C12H17N2+ 1 189.1386 -0.97
  249.1959 C15H25N2O+ 1 249.1961 -0.77
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.0542 27583.4 253
  68.0493 5841.7 53
  69.07 2714 24
  70.0651 65537.5 602
  77.0386 5667.9 52
  79.0542 23769.2 218
  80.0495 23246.3 213
  81.0572 2477.1 22
  81.0699 14664.1 134
  82.0651 22599 207
  84.0808 108738.1 999
  85.0648 11781.1 108
  91.0542 20744.2 190
  93.0575 2955.2 27
  93.0699 13643.9 125
  94.0651 20235 185
  95.0729 4100.9 37
  95.0855 8777.1 80
  96.0808 29272.1 268
  98.0601 9126.8 83
  98.0964 83059.2 763
  100.0761 3036.3 27
  105.0698 11053.4 101
  106.0651 4022 36
  107.0731 4690.2 43
  107.0855 4917.5 45
  108.0808 25988.9 238
  109.0886 5687.3 52
  109.1014 2000.8 18
  110.0964 17587.6 161
  112.0756 40608.9 373
  114.0912 11255 103
  120.0808 11723.3 107
  121.0888 2071.5 19
  122.0964 24436.3 224
  124.1122 8546.1 78
  134.0964 39052.4 358
  135.1041 6975.9 64
  136.1121 49910.9 458
  138.1279 3622.2 33
  148.1121 18681.7 171
  150.0912 3746.6 34
  150.1277 36365.4 334
  152.1434 11089.6 101
  162.128 2637 24
  189.1384 3466.4 31
  249.1959 21291.9 195
//