ACCESSION: MSBNK-NaToxAq-NA002018
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$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 0.587 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.2166
MS$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$SPLASH: splash10-001j-9500000000-efc8236cc309d4c0cb43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.62
  56.0495 C3H6N+ 1 56.0495 0.66
  67.0542 C5H7+ 1 67.0542 -0.79
  68.0493 C4H6N+ 1 68.0495 -1.88
  69.0699 C5H9+ 1 69.0699 0.52
  70.0651 C4H8N+ 1 70.0651 -0.35
  77.0386 C6H5+ 1 77.0386 -0.06
  79.0542 C6H7+ 1 79.0542 0.11
  80.0495 C5H6N+ 1 80.0495 0.27
  81.0575 C5H7N+ 1 81.0573 2.19
  81.0699 C6H9+ 1 81.0699 0.55
  82.0651 C5H8N+ 1 82.0651 -0.21
  84.0808 C5H10N+ 1 84.0808 -0.17
  85.0647 C5H9O+ 1 85.0648 -0.58
  91.0542 C7H7+ 1 91.0542 -0.66
  93.0572 C6H7N+ 1 93.0573 -1.49
  93.0699 C7H9+ 1 93.0699 0.28
  94.0651 C6H8N+ 1 94.0651 0.23
  95.0855 C7H11+ 1 95.0855 -0.78
  96.0808 C6H10N+ 1 96.0808 -0.03
  98.06 C5H8NO+ 1 98.06 -0.77
  98.0964 C6H12N+ 1 98.0964 -0.16
  100.0759 C5H10NO+ 1 100.0757 1.62
  105.0699 C8H9+ 1 105.0699 0.08
  106.065 C7H8N+ 1 106.0651 -1.47
  107.0729 C7H9N+ 1 107.073 -0.23
  108.0808 C7H10N+ 1 108.0808 -0.07
  109.0886 C7H11N+ 1 109.0886 -0.28
  110.0963 C7H12N+ 1 110.0964 -1.03
  112.0756 C6H10NO+ 1 112.0757 -0.72
  114.0914 C6H12NO+ 1 114.0913 0.84
  119.0856 C9H11+ 1 119.0855 0.92
  120.0807 C8H10N+ 1 120.0808 -0.34
  121.0884 C8H11N+ 1 121.0886 -1.67
  122.0964 C8H12N+ 1 122.0964 -0.16
  124.1123 C8H14N+ 1 124.1121 1.84
  132.0809 C9H10N+ 1 132.0808 0.92
  134.0964 C9H12N+ 1 134.0964 -0.47
  135.1046 C9H13N+ 1 135.1043 2.91
  136.1121 C9H14N+ 1 136.1121 -0.14
  146.0969 C10H12N+ 1 146.0964 3.42
  148.112 C10H14N+ 1 148.1121 -0.24
  150.1276 C10H16N+ 1 150.1277 -0.64
  152.1432 C10H18N+ 1 152.1434 -1.14
  174.1273 C12H16N+ 1 174.1277 -2.7
  249.1962 C15H25N2O+ 1 249.1961 0.29
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.0541 5907.6 37
  56.0495 3455.9 22
  67.0542 34102.1 217
  68.0493 7579 48
  69.0699 5610 35
  70.0651 83406.1 532
  77.0386 13090.7 83
  79.0542 34697.5 221
  80.0495 39704.8 253
  81.0575 3517.1 22
  81.0699 24961.3 159
  82.0651 32801.4 209
  84.0808 156378.8 999
  85.0647 10918.3 69
  91.0542 39075.5 249
  93.0572 8583.5 54
  93.0699 20861.4 133
  94.0651 27327.4 174
  95.0855 7562.3 48
  96.0808 44888.1 286
  98.06 9818.5 62
  98.0964 91296.5 583
  100.0759 3236.3 20
  105.0699 18829.3 120
  106.065 9017.8 57
  107.0729 7779.9 49
  108.0808 35493.7 226
  109.0886 9806.1 62
  110.0963 22944.7 146
  112.0756 51002 325
  114.0914 7170.1 45
  119.0856 3460 22
  120.0807 19844.5 126
  121.0884 5819.7 37
  122.0964 35892 229
  124.1123 8457.5 54
  132.0809 4500.5 28
  134.0964 55004.8 351
  135.1046 6528.9 41
  136.1121 64267.8 410
  146.0969 2949.2 18
  148.112 22849.7 145
  150.1276 44487.5 284
  152.1432 12087.4 77
  174.1273 3217.6 20
  249.1962 18972.3 121
//