ACCESSION: MSBNK-NaToxAq-NA001775
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0019-1920000000-027abafe1d4c5e618e8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.42
77.0387 C6H5+ 1 77.0386 1.46
79.0543 C6H7+ 1 79.0542 0.48
80.0495 C5H6N+ 1 80.0495 0.84
82.0651 C5H8N+ 1 82.0651 -0.5
84.0808 C5H10N+ 1 84.0808 0.67
85.0649 C5H9O+ 1 85.0648 1.77
91.0542 C7H7+ 1 91.0542 0.05
93.0698 C7H9+ 1 93.0699 -0.46
94.0652 C6H8N+ 1 94.0651 0.53
95.0857 C7H11+ 1 95.0855 1.95
96.0808 C6H10N+ 1 96.0808 0.47
98.0601 C5H8NO+ 1 98.06 0.48
98.0965 C6H12N+ 1 98.0964 0.39
100.0759 C5H10NO+ 1 100.0757 1.63
105.0698 C8H9+ 1 105.0699 -0.35
107.0856 C8H11+ 1 107.0855 0.27
108.0808 C7H10N+ 1 108.0808 0.17
109.0888 C7H11N+ 1 109.0886 1.72
110.0604 C6H8NO+ 1 110.06 3.04
110.0965 C7H12N+ 1 110.0964 0.54
112.0757 C6H10NO+ 1 112.0757 0.2
112.112 C7H14N+ 1 112.1121 -0.83
114.0913 C6H12NO+ 1 114.0913 0.07
119.0855 C9H11+ 1 119.0855 -0.53
120.0809 C8H10N+ 1 120.0808 0.84
121.1013 C9H13+ 1 121.1012 1.01
122.0965 C8H12N+ 1 122.0964 0.22
124.0758 C7H10NO+ 1 124.0757 0.59
124.1121 C8H14N+ 1 124.1121 0.15
131.0854 C10H11+ 1 131.0855 -0.84
133.1012 C10H13+ 1 133.1012 0.33
134.0965 C9H12N+ 1 134.0964 0.81
135.1041 C9H13N+ 1 135.1043 -1.23
136.1121 C9H14N+ 1 136.1121 0.24
138.0912 C8H12NO+ 1 138.0913 -0.7
138.1276 C9H16N+ 1 138.1277 -1.09
141.0698 C11H9+ 1 141.0699 -0.59
145.1013 C11H13+ 1 145.1012 0.6
148.0757 C9H10NO+ 1 148.0757 -0.21
148.1122 C10H14N+ 1 148.1121 0.66
150.0915 C9H12NO+ 1 150.0913 1.32
150.1278 C10H16N+ 1 150.1277 0.45
152.1071 C9H14NO+ 1 152.107 0.69
152.1434 C10H18N+ 1 152.1434 0.44
159.1168 C12H15+ 1 159.1168 -0.3
162.0917 C10H12NO+ 1 162.0913 2.02
162.1278 C11H16N+ 1 162.1277 0.27
164.107 C10H14NO+ 1 164.107 0.2
164.1432 C11H18N+ 1 164.1434 -1.06
166.1227 C10H16NO+ 1 166.1226 0.54
169.1012 C13H13+ 1 169.1012 0.07
174.1278 C12H16N+ 1 174.1277 0.43
176.1073 C11H14NO+ 1 176.107 1.68
176.1434 C12H18N+ 1 176.1434 0.24
178.1228 C11H16NO+ 1 178.1226 0.88
187.1115 C13H15O+ 1 187.1117 -1.28
188.1436 C13H18N+ 1 188.1434 1.2
189.1387 C12H17N2+ 1 189.1386 0.32
190.1589 C13H20N+ 1 190.159 -0.67
200.1431 C14H18N+ 1 200.1434 -1.32
204.1383 C13H18NO+ 1 204.1383 -0.09
206.154 C13H20NO+ 1 206.1539 0.34
207.1493 C12H19N2O+ 1 207.1492 0.72
214.1593 C15H20N+ 1 214.159 1.29
218.1539 C14H20NO+ 1 218.1539 -0.26
220.1702 C14H22NO+ 1 220.1696 2.57
221.2013 C14H25N2+ 1 221.2012 0.45
231.1855 C15H23N2+ 1 231.1856 -0.26
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
70.065 6302 7
77.0387 3406.8 4
79.0543 6970.2 8
80.0495 25227.7 29
82.0651 5535.5 6
84.0808 18869.6 22
85.0649 5122 6
91.0542 22655.1 26
93.0698 10668.3 12
94.0652 15173.9 17
95.0857 2898.3 3
96.0808 88809.2 105
98.0601 5875.5 6
98.0965 113636.3 134
100.0759 3508.6 4
105.0698 22982.4 27
107.0856 8475 10
108.0808 21779.7 25
109.0888 3146.8 3
110.0604 3495.3 4
110.0965 11965 14
112.0757 54110.7 64
112.112 3916.1 4
114.0913 236451 280
119.0855 5086.5 6
120.0809 7292.5 8
121.1013 7784.8 9
122.0965 44335.1 52
124.0758 13925.7 16
124.1121 21551.5 25
131.0854 6255.5 7
133.1012 18473.4 21
134.0965 133857.6 158
135.1041 4341.5 5
136.1121 842337.6 999
138.0912 10976.2 13
138.1276 12057.2 14
141.0698 4161.3 4
145.1013 5889.6 6
148.0757 14460.8 17
148.1122 60886.4 72
150.0915 18251.9 21
150.1278 279951.1 332
152.1071 52495.6 62
152.1434 36058.2 42
159.1168 9055 10
162.0917 9385.9 11
162.1278 14203.6 16
164.107 13690.5 16
164.1432 2507.5 2
166.1227 35513.3 42
169.1012 5310.4 6
174.1278 24258.1 28
176.1073 9622.6 11
176.1434 42570.2 50
178.1228 10319.9 12
187.1115 5217.5 6
188.1436 10342.6 12
189.1387 61037.7 72
190.1589 13514.7 16
200.1431 12223 14
204.1383 125171.7 148
206.154 26362.5 31
207.1493 2530.4 3
214.1593 3292.7 3
218.1539 32178 38
220.1702 6164.1 7
221.2013 2114.7 2
231.1855 312399.7 370
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