ACCESSION: MSBNK-NaToxAq-NA002017
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 90%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0019-1920000000-e1fcaea0a3dd80677445
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.57
79.0543 C6H7+ 1 79.0542 1.08
80.0495 C5H6N+ 1 80.0495 -0.3
82.065 C5H8N+ 1 82.0651 -1.69
84.0808 C5H10N+ 1 84.0808 0.1
85.0646 C5H9O+ 1 85.0648 -2.65
91.0544 C7H7+ 1 91.0542 1.44
93.0697 C7H9+ 1 93.0699 -2.01
94.0652 C6H8N+ 1 94.0651 0.55
96.0808 C6H10N+ 1 96.0808 -0.26
98.0964 C6H12N+ 1 98.0964 -0.24
100.0755 C5H10NO+ 1 100.0757 -1.66
105.0699 C8H9+ 1 105.0699 -0.07
107.0859 C8H11+ 1 107.0855 3.09
108.0805 C7H10N+ 1 108.0808 -2.33
110.0964 C7H12N+ 1 110.0964 -0.54
112.0756 C6H10NO+ 1 112.0757 -0.38
114.0913 C6H12NO+ 1 114.0913 -0.43
119.0857 C9H11+ 1 119.0855 1.17
121.1009 C9H13+ 1 121.1012 -1.88
122.0963 C8H12N+ 1 122.0964 -0.66
124.0757 C7H10NO+ 1 124.0757 0.44
124.112 C8H14N+ 1 124.1121 -0.68
131.0854 C10H11+ 1 131.0855 -0.95
133.1012 C10H13+ 1 133.1012 -0.15
134.0964 C9H12N+ 1 134.0964 -0.13
136.112 C9H14N+ 1 136.1121 -0.59
138.0915 C8H12NO+ 1 138.0913 1.45
138.1277 C9H16N+ 1 138.1277 -0.05
145.1011 C11H13+ 1 145.1012 -0.68
148.0758 C9H10NO+ 1 148.0757 0.85
148.112 C10H14N+ 1 148.1121 -0.65
150.0914 C9H12NO+ 1 150.0913 0.53
150.1277 C10H16N+ 1 150.1277 -0.44
152.1069 C9H14NO+ 1 152.107 -0.38
152.1433 C10H18N+ 1 152.1434 -0.44
159.1167 C12H15+ 1 159.1168 -0.53
162.0914 C10H12NO+ 1 162.0913 0.41
162.1278 C11H16N+ 1 162.1277 0.35
164.1072 C10H14NO+ 1 164.107 1.43
166.1225 C10H16NO+ 1 166.1226 -0.6
174.1276 C12H16N+ 1 174.1277 -0.77
176.1073 C11H14NO+ 1 176.107 1.8
176.1433 C12H18N+ 1 176.1434 -0.42
178.1222 C11H16NO+ 1 178.1226 -2.25
188.143 C13H18N+ 1 188.1434 -1.89
189.1386 C12H17N2+ 1 189.1386 -0.33
190.1592 C13H20N+ 1 190.159 0.78
200.1433 C14H18N+ 1 200.1434 -0.21
204.1382 C13H18NO+ 1 204.1383 -0.48
206.1538 C13H20NO+ 1 206.1539 -0.48
218.1538 C14H20NO+ 1 218.1539 -0.69
220.1696 C14H22NO+ 1 220.1696 0.13
221.2021 C14H25N2+ 1 221.2012 3.96
229.1701 C15H21N2+ 1 229.1699 0.84
231.1854 C15H23N2+ 1 231.1856 -0.7
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
70.0651 4504.7 4
79.0543 8242.1 8
80.0495 22161.7 23
82.065 4444.6 4
84.0808 15255.7 16
85.0646 3623.7 3
91.0544 20379.3 21
93.0697 6565.2 7
94.0652 15422.1 16
96.0808 102728.9 109
98.0964 145560.6 155
100.0755 6159.6 6
105.0699 21503.6 22
107.0859 7178.4 7
108.0805 16028.8 17
110.0964 11414.1 12
112.0756 46226 49
114.0913 241495.7 257
119.0857 4617.4 4
121.1009 6987.9 7
122.0963 30826.5 32
124.0757 11500.2 12
124.112 20391.5 21
131.0854 7868.6 8
133.1012 16925.9 18
134.0964 124730.2 133
136.112 936292.5 999
138.0915 10542.1 11
138.1277 9690.2 10
145.1011 5783.4 6
148.0758 12559.4 13
148.112 54033.8 57
150.0914 22232.2 23
150.1277 274158.4 292
152.1069 50166.4 53
152.1433 30146.3 32
159.1167 7945.9 8
162.0914 5871.9 6
162.1278 12162.8 12
164.1072 11987.8 12
166.1225 36699.9 39
174.1276 23656.8 25
176.1073 7532.9 8
176.1433 37969.7 40
178.1222 8519 9
188.143 8721 9
189.1386 51481.6 54
190.1592 12328.4 13
200.1433 9803.5 10
204.1382 113232.3 120
206.1538 22973.4 24
218.1538 29219.6 31
220.1696 4941.6 5
221.2021 7479.1 7
229.1701 4790.1 5
231.1854 345526.4 368
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