ACCESSION: MSBNK-NaToxAq-NA001397
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-0019-1920000000-fd8c47bb3778d1a5c985
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.09
79.0542 C6H7+ 1 79.0542 0.29
80.0495 C5H6N+ 1 80.0495 0.19
81.0698 C6H9+ 1 81.0699 -1.3
82.0651 C5H8N+ 1 82.0651 -0.08
84.0808 C5H10N+ 1 84.0808 0.29
85.0648 C5H9O+ 1 85.0648 0.57
91.0542 C7H7+ 1 91.0542 0.02
93.0699 C7H9+ 1 93.0699 -0.01
94.0651 C6H8N+ 1 94.0651 0.18
95.0857 C7H11+ 1 95.0855 2.21
96.0808 C6H10N+ 1 96.0808 0.13
98.06 C5H8NO+ 1 98.06 -0.67
98.0964 C6H12N+ 1 98.0964 0.02
100.0757 C5H10NO+ 1 100.0757 -0.12
105.0699 C8H9+ 1 105.0699 -0.11
107.0855 C8H11+ 1 107.0855 -0.3
108.0808 C7H10N+ 1 108.0808 -0.12
109.0886 C7H11N+ 1 109.0886 0.17
109.1013 C8H13+ 1 109.1012 1.47
110.0599 C6H8NO+ 1 110.06 -1.47
110.0965 C7H12N+ 1 110.0964 0.25
112.0757 C6H10NO+ 1 112.0757 0
112.1121 C7H14N+ 1 112.1121 -0.07
114.0913 C6H12NO+ 1 114.0913 -0.11
117.0697 C9H9+ 1 117.0699 -1.24
119.0858 C9H11+ 1 119.0855 2.06
120.0808 C8H10N+ 1 120.0808 -0.08
121.1011 C9H13+ 1 121.1012 -0.35
122.0964 C8H12N+ 1 122.0964 0.06
124.0758 C7H10NO+ 1 124.0757 0.68
124.1122 C8H14N+ 1 124.1121 0.61
131.0854 C10H11+ 1 131.0855 -1.13
133.1013 C10H13+ 1 133.1012 0.83
134.0965 C9H12N+ 1 134.0964 0.64
135.1044 C9H13N+ 1 135.1043 1.2
136.1121 C9H14N+ 1 136.1121 0.08
138.0913 C8H12NO+ 1 138.0913 -0.08
138.128 C9H16N+ 1 138.1277 1.63
140.1071 C8H14NO+ 1 140.107 0.46
141.0699 C11H9+ 1 141.0699 0.35
143.0857 C11H11+ 1 143.0855 1.01
145.1011 C11H13+ 1 145.1012 -0.21
146.0966 C10H12N+ 1 146.0964 0.99
148.0758 C9H10NO+ 1 148.0757 0.48
148.1122 C10H14N+ 1 148.1121 0.63
150.0915 C9H12NO+ 1 150.0913 1.1
150.1278 C10H16N+ 1 150.1277 0.33
152.1071 C9H14NO+ 1 152.107 0.67
152.1434 C10H18N+ 1 152.1434 0.11
155.0858 C12H11+ 1 155.0855 2.03
157.1012 C12H13+ 1 157.1012 0.46
159.1171 C12H15+ 1 159.1168 1.46
162.0914 C10H12NO+ 1 162.0913 0.42
162.1277 C11H16N+ 1 162.1277 -0.1
164.1073 C10H14NO+ 1 164.107 1.71
166.1227 C10H16NO+ 1 166.1226 0.2
169.1016 C13H13+ 1 169.1012 2.52
173.1328 C13H17+ 1 173.1325 1.59
174.1278 C12H16N+ 1 174.1277 0.37
176.1071 C11H14NO+ 1 176.107 0.42
176.1435 C12H18N+ 1 176.1434 0.72
178.1227 C11H16NO+ 1 178.1226 0.41
183.1163 C14H15+ 1 183.1168 -2.62
186.1277 C13H16N+ 1 186.1277 0.11
187.1118 C13H15O+ 1 187.1117 0.54
188.1436 C13H18N+ 1 188.1434 1.39
189.1387 C12H17N2+ 1 189.1386 0.18
190.1232 C12H16NO+ 1 190.1226 2.69
190.147 C12H18N2+ 1 190.1464 2.65
190.159 C13H20N+ 1 190.159 -0.17
193.1334 C11H17N2O+ 1 193.1335 -0.61
193.1705 C12H21N2+ 1 193.1699 2.82
200.1434 C14H18N+ 1 200.1434 0.05
202.1224 C13H16NO+ 1 202.1226 -1.06
204.1383 C13H18NO+ 1 204.1383 -0.09
206.1539 C13H20NO+ 1 206.1539 0.04
207.1499 C12H19N2O+ 1 207.1492 3.44
214.1586 C15H20N+ 1 214.159 -1.98
218.154 C14H20NO+ 1 218.1539 0.1
220.1697 C14H22NO+ 1 220.1696 0.65
229.1703 C15H21N2+ 1 229.1699 1.75
231.1855 C15H23N2+ 1 231.1856 -0.12
232.1693 C15H22NO+ 1 232.1696 -1.28
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
70.0651 2963 5
79.0542 5580.2 10
80.0495 18434.8 34
81.0698 1098.1 2
82.0651 3953.6 7
84.0808 14357.5 26
85.0648 3989.2 7
91.0542 13266.5 24
93.0699 4476.3 8
94.0651 12512.7 23
95.0857 1571.2 2
96.0808 47641.8 88
98.06 5227 9
98.0964 54307.6 100
100.0757 3220.3 5
105.0699 16920.7 31
107.0855 5310.7 9
108.0808 14623.3 27
109.0886 2225.6 4
109.1013 1626.6 3
110.0599 2537.4 4
110.0965 8060.4 14
112.0757 34195.9 63
112.1121 4628.6 8
114.0913 153517.2 284
117.0697 2190.8 4
119.0858 2718.8 5
120.0808 4459.5 8
121.1011 2754.7 5
122.0964 29989.8 55
124.0758 7475.8 13
124.1122 14135.8 26
131.0854 5519.3 10
133.1013 11538.6 21
134.0965 82651 153
135.1044 4301.2 7
136.1121 539655.8 999
138.0913 6934.3 12
138.128 9353.6 17
140.1071 1478.8 2
141.0699 3536.8 6
143.0857 3402.5 6
145.1011 4977 9
146.0966 1427.9 2
148.0758 8182.3 15
148.1122 39879.2 73
150.0915 11233.2 20
150.1278 186132.1 344
152.1071 35498.9 65
152.1434 25835.3 47
155.0858 1891.6 3
157.1012 2039.2 3
159.1171 6586.6 12
162.0914 6011.2 11
162.1277 10969.4 20
164.1073 9119.6 16
166.1227 24134.5 44
169.1016 2653.8 4
173.1328 1339.1 2
174.1278 20925.9 38
176.1071 7528.8 13
176.1435 27483.8 50
178.1227 6920.8 12
183.1163 2777.4 5
186.1277 3587.6 6
187.1118 4332.6 8
188.1436 8805.1 16
189.1387 44016 81
190.1232 1320.1 2
190.147 2631.9 4
190.159 8573.4 15
193.1334 1415.8 2
193.1705 1561.9 2
200.1434 6649.5 12
202.1224 1731.2 3
204.1383 83338.8 154
206.1539 17141.1 31
207.1499 1313.6 2
214.1586 2309.3 4
218.154 22549.3 41
220.1697 3470.1 6
229.1703 3612.3 6
231.1855 202466.5 374
232.1693 4157 7
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