ACCESSION: MSBNK-NaToxAq-NA002015
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 CID
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 0.587 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$SPLASH: splash10-0019-1920000000-d0a3381849853fd4a97a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 0.19
77.0386 C6H5+ 1 77.0386 0.63
79.0543 C6H7+ 1 79.0542 0.98
80.0494 C5H6N+ 1 80.0495 -0.5
82.0649 C5H8N+ 1 82.0651 -2.81
84.0807 C5H10N+ 1 84.0808 -0.54
85.0647 C5H9O+ 1 85.0648 -0.67
91.0542 C7H7+ 1 91.0542 -0.32
93.0698 C7H9+ 1 93.0699 -0.7
94.0651 C6H8N+ 1 94.0651 -0.5
95.0856 C7H11+ 1 95.0855 1.23
96.0807 C6H10N+ 1 96.0808 -0.66
98.0963 C6H12N+ 1 98.0964 -0.78
100.0755 C5H10NO+ 1 100.0757 -2.19
105.0697 C8H9+ 1 105.0699 -1.23
107.0854 C8H11+ 1 107.0855 -1.25
108.0807 C7H10N+ 1 108.0808 -0.63
109.0887 C7H11N+ 1 109.0886 0.7
110.06 C6H8NO+ 1 110.06 -0.67
110.0963 C7H12N+ 1 110.0964 -0.96
112.0756 C6H10NO+ 1 112.0757 -0.72
112.1119 C7H14N+ 1 112.1121 -1.75
114.0912 C6H12NO+ 1 114.0913 -0.9
117.0697 C9H9+ 1 117.0699 -1.33
119.0855 C9H11+ 1 119.0855 -0.17
120.0808 C8H10N+ 1 120.0808 0.48
121.1012 C9H13+ 1 121.1012 0.13
122.0963 C8H12N+ 1 122.0964 -0.85
124.0756 C7H10NO+ 1 124.0757 -0.97
124.112 C8H14N+ 1 124.1121 -0.43
131.0853 C10H11+ 1 131.0855 -1.76
133.1011 C10H13+ 1 133.1012 -0.38
134.0963 C9H12N+ 1 134.0964 -0.59
135.1041 C9H13N+ 1 135.1043 -0.81
136.1119 C9H14N+ 1 136.1121 -0.93
138.0911 C8H12NO+ 1 138.0913 -1.54
138.1276 C9H16N+ 1 138.1277 -1.16
145.1014 C11H13+ 1 145.1012 1.74
146.096 C10H12N+ 1 146.0964 -2.85
148.0757 C9H10NO+ 1 148.0757 0.03
148.112 C10H14N+ 1 148.1121 -0.75
150.0915 C9H12NO+ 1 150.0913 1.04
150.1276 C10H16N+ 1 150.1277 -0.85
152.1069 C9H14NO+ 1 152.107 -0.78
152.1433 C10H18N+ 1 152.1434 -0.74
159.1164 C12H15+ 1 159.1168 -2.45
162.0912 C10H12NO+ 1 162.0913 -0.63
162.1275 C11H16N+ 1 162.1277 -1.34
164.1067 C10H14NO+ 1 164.107 -2.01
166.1226 C10H16NO+ 1 166.1226 -0.42
174.1276 C12H16N+ 1 174.1277 -0.59
176.1068 C11H14NO+ 1 176.107 -1.32
176.1432 C12H18N+ 1 176.1434 -0.76
178.1222 C11H16NO+ 1 178.1226 -2.34
188.1432 C13H18N+ 1 188.1434 -1.08
189.1385 C12H17N2+ 1 189.1386 -0.82
190.1589 C13H20N+ 1 190.159 -0.75
200.1432 C14H18N+ 1 200.1434 -1.05
204.1381 C13H18NO+ 1 204.1383 -0.85
206.1538 C13H20NO+ 1 206.1539 -0.56
218.1537 C14H20NO+ 1 218.1539 -1.25
220.169 C14H22NO+ 1 220.1696 -2.78
221.2003 C14H25N2+ 1 221.2012 -4.32
229.1704 C15H21N2+ 1 229.1699 1.97
231.1853 C15H23N2+ 1 231.1856 -1.03
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
70.0651 6086.8 4
77.0386 4778.6 3
79.0543 8921 7
80.0494 39081.9 30
82.0649 8500 6
84.0807 33570.3 26
85.0647 8498.8 6
91.0542 29399.6 23
93.0698 10188.5 8
94.0651 24981.3 19
95.0856 3653.7 2
96.0807 138928 110
98.0963 159598.3 126
100.0755 5101 4
105.0697 35211.7 27
107.0854 9393.6 7
108.0807 29145.9 23
109.0887 5862.9 4
110.06 5087.4 4
110.0963 21663.2 17
112.0756 69971.7 55
112.1119 7795.5 6
114.0912 356365.5 282
117.0697 5585.8 4
119.0855 8995 7
120.0808 6836.9 5
121.1012 11394.6 9
122.0963 62552.7 49
124.0756 17679.8 14
124.112 28081.3 22
131.0853 8786.2 6
133.1011 23826.7 18
134.0963 191029.2 151
135.1041 10737 8
136.1119 1260217 999
138.0911 18729.4 14
138.1276 15791.9 12
145.1014 12703 10
146.096 6058.7 4
148.0757 16399.8 13
148.112 84095.1 66
150.0915 24247.3 19
150.1276 397877 315
152.1069 78649.8 62
152.1433 51870.2 41
159.1164 11842.6 9
162.0912 13207.3 10
162.1275 22169.3 17
164.1067 16413.3 13
166.1226 47984.5 38
174.1276 47580.4 37
176.1068 13351.3 10
176.1432 54492.3 43
178.1222 18115.9 14
188.1432 14804.8 11
189.1385 90037.4 71
190.1589 19490.4 15
200.1432 15172.4 12
204.1381 195061.2 154
206.1538 39502 31
218.1537 46041.1 36
220.169 7827.9 6
221.2003 4994.5 3
229.1704 8660.2 6
231.1853 464845.7 368
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