ACCESSION: MSBNK-NaToxAq-NA002014
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 105%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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$SPLASH: splash10-0012-7910000000-318f0bd95dad219e5205
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0176 C3H3O+ 1 55.0178 -4.54
55.0541 C4H7+ 1 55.0542 -2.13
56.0493 C3H6N+ 1 56.0495 -2.47
67.0542 C5H7+ 1 67.0542 -1.02
68.0495 C4H6N+ 1 68.0495 -0.31
69.0699 C5H9+ 1 69.0699 -0.37
70.0651 C4H8N+ 1 70.0651 -0.68
77.0387 C6H5+ 1 77.0386 1.23
79.0542 C6H7+ 1 79.0542 -0.27
80.0494 C5H6N+ 1 80.0495 -0.59
81.0573 C5H7N+ 1 81.0573 -0.44
81.0698 C6H9+ 1 81.0699 -0.39
82.0651 C5H8N+ 1 82.0651 -0.21
84.0807 C5H10N+ 1 84.0808 -0.54
85.0647 C5H9O+ 1 85.0648 -0.67
86.0964 C5H12N+ 1 86.0964 0.03
91.0542 C7H7+ 1 91.0542 -0.74
93.0573 C6H7N+ 1 93.0573 0.31
93.0698 C7H9+ 1 93.0699 -0.54
94.0651 C6H8N+ 1 94.0651 -0.26
95.0729 C6H9N+ 1 95.073 -0.67
95.0854 C7H11+ 1 95.0855 -0.94
96.0807 C6H10N+ 1 96.0808 -0.58
98.06 C5H8NO+ 1 98.06 -0.15
98.0964 C6H12N+ 1 98.0964 -0.55
100.0757 C5H10NO+ 1 100.0757 0.47
105.0699 C8H9+ 1 105.0699 -0.14
106.0651 C7H8N+ 1 106.0651 -0.46
107.0728 C7H9N+ 1 107.073 -1.44
107.0855 C8H11+ 1 107.0855 0.03
108.0807 C7H10N+ 1 108.0808 -0.42
109.0885 C7H11N+ 1 109.0886 -0.91
110.06 C6H8NO+ 1 110.06 -0.67
110.0963 C7H12N+ 1 110.0964 -0.75
112.0756 C6H10NO+ 1 112.0757 -0.72
112.1121 C7H14N+ 1 112.1121 -0.05
114.0913 C6H12NO+ 1 114.0913 -0.63
117.0696 C9H9+ 1 117.0699 -2.37
119.0855 C9H11+ 1 119.0855 -0.04
120.0807 C8H10N+ 1 120.0808 -0.98
121.0886 C8H11N+ 1 121.0886 -0.16
121.101 C9H13+ 1 121.1012 -1.44
122.0964 C8H12N+ 1 122.0964 -0.54
124.0756 C7H10NO+ 1 124.0757 -0.48
124.112 C8H14N+ 1 124.1121 -0.8
131.0858 C10H11+ 1 131.0855 1.73
133.1012 C10H13+ 1 133.1012 0.2
134.0963 C9H12N+ 1 134.0964 -0.59
135.1041 C9H13N+ 1 135.1043 -1.38
136.112 C9H14N+ 1 136.1121 -0.7
138.091 C8H12NO+ 1 138.0913 -2.2
138.1276 C9H16N+ 1 138.1277 -0.83
146.0967 C10H12N+ 1 146.0964 2.06
148.0758 C9H10NO+ 1 148.0757 0.54
148.112 C10H14N+ 1 148.1121 -0.55
150.0913 C9H12NO+ 1 150.0913 -0.48
150.1276 C10H16N+ 1 150.1277 -0.64
152.1071 C9H14NO+ 1 152.107 0.52
152.1433 C10H18N+ 1 152.1434 -0.54
162.0912 C10H12NO+ 1 162.0913 -0.91
162.1277 C11H16N+ 1 162.1277 -0.31
164.107 C10H14NO+ 1 164.107 -0.15
166.1224 C10H16NO+ 1 166.1226 -1.43
174.1277 C12H16N+ 1 174.1277 -0.16
176.107 C11H14NO+ 1 176.107 0.33
176.1434 C12H18N+ 1 176.1434 0.02
189.1391 C12H17N2+ 1 189.1386 2.57
190.1592 C13H20N+ 1 190.159 1.1
204.138 C13H18NO+ 1 204.1383 -1.6
206.1538 C13H20NO+ 1 206.1539 -0.78
218.1536 C14H20NO+ 1 218.1539 -1.74
220.1705 C14H22NO+ 1 220.1696 4.15
231.1856 C15H23N2+ 1 231.1856 0.03
247.1803 C15H23N2O+ 1 247.1805 -0.57
249.196 C15H25N2O+ 1 249.1961 -0.44
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
55.0176 2978.5 11
55.0541 7788.2 29
56.0493 5294.9 20
67.0542 49746.8 189
68.0495 9215.5 35
69.0699 7400.4 28
70.0651 162373.3 619
77.0387 6834.4 26
79.0542 45704.1 174
80.0494 75755.3 288
81.0573 6091.7 23
81.0698 38312.7 146
82.0651 56797.3 216
84.0807 261955.4 999
85.0647 55218.4 210
86.0964 5033.6 19
91.0542 46191 176
93.0573 5263.1 20
93.0698 40665.4 155
94.0651 42476.7 161
95.0729 4754.9 18
95.0854 16360.8 62
96.0807 90046.9 343
98.06 25272.3 96
98.0964 140938.2 537
100.0757 10801.3 41
105.0699 27735.4 105
106.0651 8265.8 31
107.0728 7790.8 29
107.0855 17358.7 66
108.0807 51714.2 197
109.0885 17719.9 67
110.06 8360.8 31
110.0963 36262.6 138
112.0756 134126.3 511
112.1121 8759.9 33
114.0913 84551.9 322
117.0696 4551.2 17
119.0855 9812.1 37
120.0807 22335.2 85
121.0886 5825.9 22
121.101 3066.9 11
122.0964 72201.3 275
124.0756 7734.9 29
124.112 33157.4 126
131.0858 4728.3 18
133.1012 10792.3 41
134.0963 100562.8 383
135.1041 16518.6 62
136.112 241084.8 919
138.091 5633.7 21
138.1276 13589.8 51
146.0967 4145 15
148.0758 4702.4 17
148.112 52484.7 200
150.0913 12776.7 48
150.1276 205361.5 783
152.1071 11201.6 42
152.1433 50146.2 191
162.0912 3975.2 15
162.1277 6083.1 23
164.107 6209.3 23
166.1224 6486 24
174.1277 9582.3 36
176.107 3733.1 14
176.1434 10530.3 40
189.1391 6361.3 24
190.1592 4922.8 18
204.138 5786.6 22
206.1538 5875.1 22
218.1536 4430.7 16
220.1705 3937.1 15
231.1856 6022.3 22
247.1803 17347.8 66
249.196 211690.8 807
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