ACCESSION: MSBNK-NaToxAq-NA001774
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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$SPLASH: splash10-000t-6920000000-e1540a8f288c51b7b9fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.12
55.0542 C4H7+ 1 55.0542 -0.93
67.0542 C5H7+ 1 67.0542 -0.6
68.0495 C4H6N+ 1 68.0495 0.24
69.0699 C5H9+ 1 69.0699 -0.26
70.0651 C4H8N+ 1 70.0651 -0.22
77.0388 C6H5+ 1 77.0386 2.26
79.0542 C6H7+ 1 79.0542 0.28
80.0495 C5H6N+ 1 80.0495 0.27
81.0572 C5H7N+ 1 81.0573 -1.67
81.0699 C6H9+ 1 81.0699 0.08
82.0652 C5H8N+ 1 82.0651 0.43
84.0808 C5H10N+ 1 84.0808 0.12
85.0648 C5H9O+ 1 85.0648 0.15
91.0542 C7H7+ 1 91.0542 0.05
93.0574 C6H7N+ 1 93.0573 1.04
93.0699 C7H9+ 1 93.0699 0.11
94.0652 C6H8N+ 1 94.0651 0.37
95.0729 C6H9N+ 1 95.073 -0.34
95.0856 C7H11+ 1 95.0855 0.51
96.0808 C6H10N+ 1 96.0808 -0.01
98.06 C5H8NO+ 1 98.06 -0.07
98.0964 C6H12N+ 1 98.0964 0.16
100.0757 C5H10NO+ 1 100.0757 -0.12
105.0699 C8H9+ 1 105.0699 -0.13
106.065 C7H8N+ 1 106.0651 -1.52
107.073 C7H9N+ 1 107.073 0.08
107.0855 C8H11+ 1 107.0855 0.05
108.0808 C7H10N+ 1 108.0808 0.1
109.0886 C7H11N+ 1 109.0886 -0.03
109.1012 C8H13+ 1 109.1012 0.16
110.0603 C6H8NO+ 1 110.06 2.21
110.0964 C7H12N+ 1 110.0964 0.05
112.0757 C6H10NO+ 1 112.0757 -0.14
112.1121 C7H14N+ 1 112.1121 -0.08
114.0913 C6H12NO+ 1 114.0913 -0.13
119.0856 C9H11+ 1 119.0855 0.49
120.0808 C8H10N+ 1 120.0808 0.01
121.0889 C8H11N+ 1 121.0886 2.61
121.1011 C9H13+ 1 121.1012 -1.01
122.0964 C8H12N+ 1 122.0964 0.03
124.0758 C7H10NO+ 1 124.0757 0.96
124.1121 C8H14N+ 1 124.1121 0.34
131.0856 C10H11+ 1 131.0855 0.79
133.1012 C10H13+ 1 133.1012 0.33
134.0965 C9H12N+ 1 134.0964 0.24
135.1042 C9H13N+ 1 135.1043 -0.43
136.1121 C9H14N+ 1 136.1121 0.13
138.0914 C8H12NO+ 1 138.0913 0.3
138.128 C9H16N+ 1 138.1277 1.78
148.0759 C9H10NO+ 1 148.0757 1.75
148.1122 C10H14N+ 1 148.1121 1.07
150.0916 C9H12NO+ 1 150.0913 1.93
150.1277 C10H16N+ 1 150.1277 0.15
152.1071 C9H14NO+ 1 152.107 0.69
152.1434 C10H18N+ 1 152.1434 0.13
159.1165 C12H15+ 1 159.1168 -1.93
162.0914 C10H12NO+ 1 162.0913 0.23
162.1277 C11H16N+ 1 162.1277 -0.29
164.1069 C10H14NO+ 1 164.107 -0.35
164.1433 C11H18N+ 1 164.1434 -0.32
166.1231 C10H16NO+ 1 166.1226 2.56
174.1278 C12H16N+ 1 174.1277 0.69
176.107 C11H14NO+ 1 176.107 -0.14
176.1434 C12H18N+ 1 176.1434 0.33
178.1228 C11H16NO+ 1 178.1226 0.62
189.1383 C12H17N2+ 1 189.1386 -1.46
190.1588 C13H20N+ 1 190.159 -1.31
204.1381 C13H18NO+ 1 204.1383 -1.06
206.1541 C13H20NO+ 1 206.1539 1.01
218.1537 C14H20NO+ 1 218.1539 -0.89
220.17 C14H22NO+ 1 220.1696 1.66
231.1856 C15H23N2+ 1 231.1856 -0.06
247.1805 C15H23N2O+ 1 247.1805 0.08
249.1961 C15H25N2O+ 1 249.1961 0.03
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
55.0178 2274.2 6
55.0542 5147.4 15
67.0542 39735.3 120
68.0495 5110.2 15
69.0699 5312.3 16
70.0651 134602.8 407
77.0388 5481.1 16
79.0542 36566.8 110
80.0495 68743.4 208
81.0572 2252.9 6
81.0699 31261.1 94
82.0652 41044.9 124
84.0808 213018.2 644
85.0648 50328.6 152
91.0542 40033.4 121
93.0574 4484.4 13
93.0699 34312.3 103
94.0652 36674.3 110
95.0729 3399.3 10
95.0856 16494.5 49
96.0808 72647.6 219
98.06 26948.5 81
98.0964 131501.8 397
100.0757 9570.2 28
105.0699 27221.2 82
106.065 5821.1 17
107.073 4055.9 12
107.0855 13175.2 39
108.0808 45866.2 138
109.0886 16476.5 49
109.1012 3469.9 10
110.0603 7091.2 21
110.0964 35453.8 107
112.0757 123618.3 374
112.1121 9779.5 29
114.0913 103126.5 312
119.0856 9386.1 28
120.0808 16783.1 50
121.0889 2433.9 7
121.1011 3062 9
122.0964 55427.4 167
124.0758 8528.4 25
124.1121 26897.2 81
131.0856 6147.7 18
133.1012 9674.5 29
134.0965 80713.8 244
135.1042 15581.5 47
136.1121 255146 772
138.0914 5240.3 15
138.128 11122.4 33
148.0759 3865.6 11
148.1122 40983.6 124
150.0916 13753.1 41
150.1277 218924.4 662
152.1071 13349.8 40
152.1434 49746.4 150
159.1165 2013.2 6
162.0914 4286.1 12
162.1277 8940.7 27
164.1069 6356.3 19
164.1433 2711.9 8
166.1231 5383.9 16
174.1278 6887.4 20
176.107 3581.2 10
176.1434 10848 32
178.1228 2150.6 6
189.1383 10187.5 30
190.1588 5028.3 15
204.1381 7540.8 22
206.1541 3535 10
218.1537 4095.8 12
220.17 4031.1 12
231.1856 6327.6 19
247.1805 23718.1 71
249.1961 330155.2 999
//
