ACCESSION: MSBNK-NaToxAq-NA001521
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 0.491 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1956
MS$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$SPLASH: splash10-0002-3980000000-3a28f788c607a9bf70d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.74
70.0651 C4H8N+ 1 70.0651 -0.74
79.0541 C6H7+ 1 79.0542 -1.55
80.0494 C5H6N+ 1 80.0495 -0.67
81.0697 C6H9+ 1 81.0699 -2.24
82.0651 C5H8N+ 1 82.0651 -0.08
84.0808 C5H10N+ 1 84.0808 -0.07
85.0648 C5H9O+ 1 85.0648 -0.41
91.0542 C7H7+ 1 91.0542 -0.81
93.0698 C7H9+ 1 93.0699 -0.33
94.0652 C6H8N+ 1 94.0651 1.23
96.0808 C6H10N+ 1 96.0808 0.05
98.06 C5H8NO+ 1 98.06 -0.28
98.0964 C6H12N+ 1 98.0964 -0.37
105.0695 C8H9+ 1 105.0699 -3.74
107.0859 C8H11+ 1 107.0855 3.4
108.0807 C7H10N+ 1 108.0808 -0.9
110.0966 C7H12N+ 1 110.0964 1.5
112.0757 C6H10NO+ 1 112.0757 -0.34
112.1123 C7H14N+ 1 112.1121 2.04
114.0913 C6H12NO+ 1 114.0913 -0.51
122.0961 C8H12N+ 1 122.0964 -2.38
124.1121 C8H14N+ 1 124.1121 0.12
134.0964 C9H12N+ 1 134.0964 -0.27
135.1038 C9H13N+ 1 135.1043 -3.54
136.1121 C9H14N+ 1 136.1121 -0.14
138.0917 C8H12NO+ 1 138.0913 2.57
138.1276 C9H16N+ 1 138.1277 -0.8
148.1121 C10H14N+ 1 148.1121 0.01
150.1277 C10H16N+ 1 150.1277 0.03
152.107 C9H14NO+ 1 152.107 -0.13
152.1434 C10H18N+ 1 152.1434 0.21
166.1224 C10H16NO+ 1 166.1226 -1.18
176.1436 C12H18N+ 1 176.1434 1.24
204.1382 C13H18NO+ 1 204.1383 -0.62
206.1539 C13H20NO+ 1 206.1539 -0.33
231.1855 C15H23N2+ 1 231.1856 -0.19
247.1807 C15H23N2O+ 1 247.1805 0.81
249.1961 C15H25N2O+ 1 249.1961 -0.18
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
67.0541 8262.9 11
70.0651 65306 91
79.0541 6783.1 9
80.0494 19239.6 27
81.0697 4200.5 5
82.0651 11066 15
84.0808 47074.7 66
85.0648 35531.8 49
91.0542 5912.2 8
93.0698 7952.8 11
94.0652 5119.8 7
96.0808 25180.3 35
98.06 9626.2 13
98.0964 67732.5 95
105.0695 7278.4 10
107.0859 2945.3 4
108.0807 8146.5 11
110.0966 8443.7 11
112.0757 32514.5 45
112.1123 3001.8 4
114.0913 164953.5 231
122.0961 8331.9 11
124.1121 8445 11
134.0964 33103.8 46
135.1038 4163.5 5
136.1121 313338.9 439
138.0917 3600.1 5
138.1276 7802.3 10
148.1121 14501.7 20
150.1277 121061 169
152.107 7363.2 10
152.1434 21832.4 30
166.1224 2987.5 4
176.1436 3648.7 5
204.1382 7526.6 10
206.1539 5642 7
231.1855 8304.9 11
247.1807 36987.8 51
249.1961 711766.1 999
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