ACCESSION: MSBNK-NaToxAq-NA001777
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-0019-1920000000-60d678dff443011def5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.76
79.0542 C6H7+ 1 79.0542 -0.01
80.0495 C5H6N+ 1 80.0495 0.55
82.0653 C5H8N+ 1 82.0651 1.54
84.0808 C5H10N+ 1 84.0808 0.21
85.0648 C5H9O+ 1 85.0648 0.6
91.0542 C7H7+ 1 91.0542 -0.54
93.0702 C7H9+ 1 93.0699 3.14
94.0652 C6H8N+ 1 94.0651 0.29
96.0808 C6H10N+ 1 96.0808 0.23
98.0964 C6H12N+ 1 98.0964 0.08
100.0756 C5H10NO+ 1 100.0757 -0.43
105.0698 C8H9+ 1 105.0699 -0.86
107.0856 C8H11+ 1 107.0855 0.27
108.0809 C7H10N+ 1 108.0808 1.16
110.0603 C6H8NO+ 1 110.06 2.56
110.0965 C7H12N+ 1 110.0964 1.02
112.0757 C6H10NO+ 1 112.0757 -0.07
112.1122 C7H14N+ 1 112.1121 1.22
114.0913 C6H12NO+ 1 114.0913 -0.13
120.0808 C8H10N+ 1 120.0808 0.33
121.1012 C9H13+ 1 121.1012 0
122.0964 C8H12N+ 1 122.0964 0.09
124.076 C7H10NO+ 1 124.0757 2.8
124.1122 C8H14N+ 1 124.1121 0.71
131.0852 C10H11+ 1 131.0855 -2.12
133.1012 C10H13+ 1 133.1012 -0.13
134.0965 C9H12N+ 1 134.0964 0.47
135.1047 C9H13N+ 1 135.1043 3.07
136.1121 C9H14N+ 1 136.1121 0.02
138.0912 C8H12NO+ 1 138.0913 -0.7
138.1275 C9H16N+ 1 138.1277 -1.65
141.0696 C11H9+ 1 141.0699 -2.1
145.101 C11H13+ 1 145.1012 -1.19
148.0758 C9H10NO+ 1 148.0757 0.72
148.1121 C10H14N+ 1 148.1121 0.25
150.0914 C9H12NO+ 1 150.0913 0.71
150.1277 C10H16N+ 1 150.1277 0.15
152.1071 C9H14NO+ 1 152.107 0.69
152.1434 C10H18N+ 1 152.1434 -0.07
159.117 C12H15+ 1 159.1168 0.94
162.0914 C10H12NO+ 1 162.0913 0.33
162.1277 C11H16N+ 1 162.1277 -0.01
164.1068 C10H14NO+ 1 164.107 -1.28
166.1226 C10H16NO+ 1 166.1226 -0.47
169.1016 C13H13+ 1 169.1012 2.6
174.1277 C12H16N+ 1 174.1277 -0.18
176.1071 C11H14NO+ 1 176.107 0.9
176.1435 C12H18N+ 1 176.1434 0.59
178.1228 C11H16NO+ 1 178.1226 0.88
187.1117 C13H15O+ 1 187.1117 -0.38
188.1431 C13H18N+ 1 188.1434 -1.31
189.1386 C12H17N2+ 1 189.1386 0.07
190.1589 C13H20N+ 1 190.159 -0.59
200.1431 C14H18N+ 1 200.1434 -1.55
204.1382 C13H18NO+ 1 204.1383 -0.61
206.1541 C13H20NO+ 1 206.1539 0.57
207.149 C12H19N2O+ 1 207.1492 -0.98
214.1592 C15H20N+ 1 214.159 0.86
218.1537 C14H20NO+ 1 218.1539 -0.89
220.1693 C14H22NO+ 1 220.1696 -1.18
221.2013 C14H25N2+ 1 221.2012 0.45
231.1855 C15H23N2+ 1 231.1856 -0.39
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
70.0651 3412.6 6
79.0542 3773.1 7
80.0495 13954.4 26
82.0653 1970.5 3
84.0808 10785.3 20
85.0648 5239.2 9
91.0542 12382.5 23
93.0702 3458.2 6
94.0652 8929.2 16
96.0808 62550.6 118
98.0964 99746.8 189
100.0756 2959.5 5
105.0698 13760.9 26
107.0856 5186.7 9
108.0809 11685.3 22
110.0603 2963.4 5
110.0965 5888.7 11
112.0757 30163.6 57
112.1122 2900.5 5
114.0913 150547.6 286
120.0808 4217.5 8
121.1012 3284.4 6
122.0964 22846.6 43
124.076 6196.7 11
124.1122 11692.7 22
131.0852 5258.4 10
133.1012 10788.9 20
134.0965 74801.1 142
135.1047 3654.3 6
136.1121 525209.2 999
138.0912 8175.3 15
138.1275 10204.6 19
141.0696 2623.5 4
145.101 4014.8 7
148.0758 10027.9 19
148.1121 34646.6 65
150.0914 16236.7 30
150.1277 169400.1 322
152.1071 29745.2 56
152.1434 23102.4 43
159.117 5890.7 11
162.0914 4830.8 9
162.1277 9247.6 17
164.1068 7442.1 14
166.1226 21238.6 40
169.1016 4348.7 8
174.1277 16053.9 30
176.1071 3670.6 6
176.1435 24120.9 45
178.1228 5718.7 10
187.1117 3348.6 6
188.1431 5098.6 9
189.1386 33943.6 64
190.1589 8215.5 15
200.1431 4023.3 7
204.1382 80271 152
206.1541 15163.8 28
207.149 2549.9 4
214.1592 2266.3 4
218.1537 23404.8 44
220.1693 4008.7 7
221.2013 3817.3 7
231.1855 207895.1 395
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