ACCESSION: MSBNK-NaToxAq-NA001267
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 0.484 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1958
MS$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$SPLASH: splash10-0019-1920000000-f511affef42ab8e3ce11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.81
77.0385 C6H5+ 1 77.0386 -1.46
79.0543 C6H7+ 1 79.0542 0.5
80.0495 C5H6N+ 1 80.0495 -0.25
82.0653 C5H8N+ 1 82.0651 1.78
84.0808 C5H10N+ 1 84.0808 0.15
85.0648 C5H9O+ 1 85.0648 0.01
91.0542 C7H7+ 1 91.0542 -0.65
93.0699 C7H9+ 1 93.0699 0.62
94.0652 C6H8N+ 1 94.0651 0.56
96.0808 C6H10N+ 1 96.0808 0.12
98.0964 C6H12N+ 1 98.0964 0.08
100.0757 C5H10NO+ 1 100.0757 0.38
105.0698 C8H9+ 1 105.0699 -0.26
107.0855 C8H11+ 1 107.0855 -0.6
108.0808 C7H10N+ 1 108.0808 0.35
110.0964 C7H12N+ 1 110.0964 0
112.0757 C6H10NO+ 1 112.0757 0.01
112.1122 C7H14N+ 1 112.1121 1.5
114.0913 C6H12NO+ 1 114.0913 -0.26
117.0699 C9H9+ 1 117.0699 -0.11
119.0855 C9H11+ 1 119.0855 -0.31
120.0808 C8H10N+ 1 120.0808 0.28
121.1011 C9H13+ 1 121.1012 -0.93
122.0964 C8H12N+ 1 122.0964 -0.09
124.0757 C7H10NO+ 1 124.0757 0.48
124.1121 C8H14N+ 1 124.1121 0.16
131.0859 C10H11+ 1 131.0855 2.57
133.1013 C10H13+ 1 133.1012 0.85
134.0965 C9H12N+ 1 134.0964 0.43
135.1043 C9H13N+ 1 135.1043 0.67
136.1121 C9H14N+ 1 136.1121 0.01
138.0913 C8H12NO+ 1 138.0913 -0.03
138.1278 C9H16N+ 1 138.1277 0.68
141.0697 C11H9+ 1 141.0699 -1.11
145.1013 C11H13+ 1 145.1012 0.84
146.0965 C10H12N+ 1 146.0964 0.25
148.0758 C9H10NO+ 1 148.0757 1.06
148.1122 C10H14N+ 1 148.1121 0.59
150.0914 C9H12NO+ 1 150.0913 0.44
150.1278 C10H16N+ 1 150.1277 0.28
152.1071 C9H14NO+ 1 152.107 0.42
152.1435 C10H18N+ 1 152.1434 0.56
159.1169 C12H15+ 1 159.1168 0.42
162.0915 C10H12NO+ 1 162.0913 0.76
162.128 C11H16N+ 1 162.1277 1.65
164.1073 C10H14NO+ 1 164.107 1.99
164.1431 C11H18N+ 1 164.1434 -1.69
166.1227 C10H16NO+ 1 166.1226 0.4
169.1014 C13H13+ 1 169.1012 1.48
173.132 C13H17+ 1 173.1325 -2.85
174.1278 C12H16N+ 1 174.1277 0.44
176.1069 C11H14NO+ 1 176.107 -0.53
176.1435 C12H18N+ 1 176.1434 0.55
178.1229 C11H16NO+ 1 178.1226 1.63
183.1171 C14H15+ 1 183.1168 1.51
186.1277 C13H16N+ 1 186.1277 -0.14
187.1113 C13H15O+ 1 187.1117 -2.55
188.1435 C13H18N+ 1 188.1434 0.68
189.1387 C12H17N2+ 1 189.1386 0.28
190.1464 C12H18N2+ 1 190.1464 -0.13
190.159 C13H20N+ 1 190.159 -0.06
193.1704 C12H21N2+ 1 193.1699 2.32
200.1434 C14H18N+ 1 200.1434 -0.07
204.1383 C13H18NO+ 1 204.1383 0.19
206.1539 C13H20NO+ 1 206.1539 0.02
218.154 C14H20NO+ 1 218.1539 0.48
220.1695 C14H22NO+ 1 220.1696 -0.44
229.17 C15H21N2+ 1 229.1699 0.43
231.1856 C15H23N2+ 1 231.1856 -0.05
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
70.065 10670.9 4
77.0385 5561.3 2
79.0543 12131.3 5
80.0495 51199.8 23
82.0653 8536.5 3
84.0808 43674.7 20
85.0648 9970.7 4
91.0542 43581.7 20
93.0699 11384.4 5
94.0652 38050.9 17
96.0808 209325.9 96
98.0964 208866.2 96
100.0757 10305.8 4
105.0698 50637.1 23
107.0855 13344.2 6
108.0808 36630.3 16
110.0964 25939.1 11
112.0757 131054.3 60
112.1122 10425.4 4
114.0913 621832.7 286
117.0699 6885 3
119.0855 13000.4 5
120.0808 6945.5 3
121.1011 9072.7 4
122.0964 73604.6 33
124.0757 20954.1 9
124.1121 43715.8 20
131.0859 11551.7 5
133.1013 29784.5 13
134.0965 315008.9 145
135.1043 10210.1 4
136.1121 2168890 999
138.0913 19145.2 8
138.1278 24914.9 11
141.0697 9246.5 4
145.1013 17484.4 8
146.0965 11313.7 5
148.0758 28315.5 13
148.1122 131105.2 60
150.0914 32393.1 14
150.1278 540496.4 248
152.1071 95058.3 43
152.1435 69019.9 31
159.1169 17884.2 8
162.0915 15265.3 7
162.128 29581.7 13
164.1073 15725.6 7
164.1431 8762.5 4
166.1227 81516.1 37
169.1014 12144 5
173.132 6287.4 2
174.1278 57266.6 26
176.1069 15768 7
176.1435 69102.4 31
178.1229 19326.4 8
183.1171 7352.7 3
186.1277 8401.9 3
187.1113 8293.1 3
188.1435 22443.1 10
189.1387 112241.4 51
190.1464 7770.8 3
190.159 24830 11
193.1704 8446.6 3
200.1434 22271 10
204.1383 233248.8 107
206.1539 55297.1 25
218.154 59037.4 27
220.1695 8620.9 3
229.17 19036.9 8
231.1856 823466.6 379
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