ACCESSION: MSBNK-NaToxAq-NA001657
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.482 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1955
MS$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$SPLASH: splash10-0019-1920000000-932464c4432d8c857c14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.58
79.0543 C6H7+ 1 79.0542 1.21
80.0495 C5H6N+ 1 80.0495 0.43
82.0652 C5H8N+ 1 82.0651 1.05
84.0808 C5H10N+ 1 84.0808 0.18
85.065 C5H9O+ 1 85.0648 1.98
91.0543 C7H7+ 1 91.0542 0.74
93.07 C7H9+ 1 93.0699 1.12
94.0652 C6H8N+ 1 94.0651 0.54
96.0808 C6H10N+ 1 96.0808 0.07
98.0964 C6H12N+ 1 98.0964 0.13
100.0759 C5H10NO+ 1 100.0757 1.9
105.0699 C8H9+ 1 105.0699 0.12
107.0857 C8H11+ 1 107.0855 1.27
108.0808 C7H10N+ 1 108.0808 0.23
109.0887 C7H11N+ 1 109.0886 0.85
110.06 C6H8NO+ 1 110.06 -0.46
110.0966 C7H12N+ 1 110.0964 1.82
112.0757 C6H10NO+ 1 112.0757 -0.18
112.1121 C7H14N+ 1 112.1121 -0.19
114.0913 C6H12NO+ 1 114.0913 -0.25
119.0855 C9H11+ 1 119.0855 0.01
120.0808 C8H10N+ 1 120.0808 -0.15
122.0964 C8H12N+ 1 122.0964 -0.22
124.0757 C7H10NO+ 1 124.0757 0.27
124.112 C8H14N+ 1 124.1121 -0.35
131.0857 C10H11+ 1 131.0855 1.16
133.1012 C10H13+ 1 133.1012 0.23
134.0965 C9H12N+ 1 134.0964 0.48
135.1038 C9H13N+ 1 135.1043 -3.03
136.1121 C9H14N+ 1 136.1121 -0.09
138.0913 C8H12NO+ 1 138.0913 -0.48
138.1278 C9H16N+ 1 138.1277 0.23
141.0697 C11H9+ 1 141.0699 -1.46
145.1013 C11H13+ 1 145.1012 0.78
148.0757 C9H10NO+ 1 148.0757 0.14
148.1121 C10H14N+ 1 148.1121 0.29
150.1278 C10H16N+ 1 150.1277 0.16
152.107 C9H14NO+ 1 152.107 0.09
152.1433 C10H18N+ 1 152.1434 -0.27
155.085 C12H11+ 1 155.0855 -3.58
157.1019 C12H13+ 1 157.1012 4.52
159.1169 C12H15+ 1 159.1168 0.34
162.0914 C10H12NO+ 1 162.0913 0.13
162.1279 C11H16N+ 1 162.1277 0.83
164.1071 C10H14NO+ 1 164.107 0.77
164.1427 C11H18N+ 1 164.1434 -4.12
166.1227 C10H16NO+ 1 166.1226 0.11
169.1014 C13H13+ 1 169.1012 1.11
174.1276 C12H16N+ 1 174.1277 -0.47
176.1071 C11H14NO+ 1 176.107 0.8
176.1434 C12H18N+ 1 176.1434 0.14
178.1225 C11H16NO+ 1 178.1226 -0.59
183.117 C14H15+ 1 183.1168 0.68
186.1276 C13H16N+ 1 186.1277 -0.89
187.1113 C13H15O+ 1 187.1117 -2.25
188.1434 C13H18N+ 1 188.1434 0.16
189.1387 C12H17N2+ 1 189.1386 0.25
190.1591 C13H20N+ 1 190.159 0.55
200.1433 C14H18N+ 1 200.1434 -0.33
204.1382 C13H18NO+ 1 204.1383 -0.3
206.1538 C13H20NO+ 1 206.1539 -0.46
214.1588 C15H20N+ 1 214.159 -1.2
218.1539 C14H20NO+ 1 218.1539 -0.27
229.1706 C15H21N2+ 1 229.1699 2.81
231.1855 C15H23N2+ 1 231.1856 -0.33
232.1699 C15H22NO+ 1 232.1696 1.53
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
70.0651 12356.5 8
79.0543 9467.5 6
80.0495 28526.4 19
82.0652 7774.1 5
84.0808 22760.9 15
85.065 8874.9 6
91.0543 28913.7 19
93.07 8744.5 6
94.0652 20104.9 13
96.0808 152810.3 105
98.0964 125419.3 86
100.0759 6216.8 4
105.0699 31826.6 21
107.0857 7917.4 5
108.0808 24203.9 16
109.0887 4977.3 3
110.06 4573.7 3
110.0966 13179.8 9
112.0757 67144.1 46
112.1121 5887.8 4
114.0913 408335 282
119.0855 5782.4 3
120.0808 7888.2 5
122.0964 46590.1 32
124.0757 13169.5 9
124.112 24540.5 16
131.0857 11767.1 8
133.1012 23817 16
134.0965 214805.9 148
135.1038 7841.8 5
136.1121 1445677 999
138.0913 12741.4 8
138.1278 18298.5 12
141.0697 4490.8 3
145.1013 9247.1 6
148.0757 16758.1 11
148.1121 77023.8 53
150.1278 345753.6 238
152.107 56093.8 38
152.1433 47337.8 32
155.085 3940.6 2
157.1019 4129.1 2
159.1169 13125 9
162.0914 13012.7 8
162.1279 22231.8 15
164.1071 11627.6 8
164.1427 4034.9 2
166.1227 51527.7 35
169.1014 5954.4 4
174.1276 38494.8 26
176.1071 10324.4 7
176.1434 46949 32
178.1225 11968.1 8
183.117 4562.9 3
186.1276 7334.5 5
187.1113 9894 6
188.1434 15771.5 10
189.1387 72369.1 50
190.1591 14690.9 10
200.1433 11304 7
204.1382 152558.2 105
206.1538 37337.9 25
214.1588 5299.6 3
218.1539 33924.2 23
229.1706 11532 7
231.1855 561067.2 387
232.1699 4631.3 3
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