ACCESSION: MSBNK-NaToxAq-NA003187
RECORD_TITLE: Sophocarpine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2290
CH$NAME: Sophocarpine
CH$NAME: (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H22N2O
CH$EXACT_MASS: 246.1732
CH$SMILES: C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4
CH$IUPAC: InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1
CH$LINK: CAS
82-63-3
CH$LINK: PUBCHEM
CID:115269
CH$LINK: INCHIKEY
AAGFPTSOPGCENQ-JLNYLFASSA-N
CH$LINK: CHEMSPIDER
103136
CH$LINK: COMPTOX
DTXSID90215126
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 0.877 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 247.1804
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1805
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 2.14.1
PK$SPLASH: splash10-0002-1960000000-a1b312783788b42bc577
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.54
81.0336 C5H5O+ 1 81.0335 1.95
82.0652 C5H8N+ 1 82.0651 0.88
84.0809 C5H10N+ 1 84.0808 0.95
96.0808 C6H10N+ 1 96.0808 0.31
98.0965 C6H12N+ 1 98.0964 0.62
108.0808 C7H10N+ 1 108.0808 0.67
110.0601 C6H8NO+ 1 110.06 0.33
110.0965 C7H12N+ 1 110.0964 0.6
112.0759 C6H10NO+ 1 112.0757 1.57
112.1119 C7H14N+ 1 112.1121 -1.7
122.0602 C7H8NO+ 1 122.06 1.16
122.0965 C8H12N+ 1 122.0964 0.71
124.1121 C8H14N+ 1 124.1121 0.34
134.0604 C8H8NO+ 1 134.06 2.77
134.0966 C9H12N+ 1 134.0964 1.57
136.1121 C9H14N+ 1 136.1121 0.54
137.1204 C9H15N+ 1 137.1199 3.87
138.0914 C8H12NO+ 1 138.0913 0.15
138.1278 C9H16N+ 1 138.1277 0.86
146.0604 C9H8NO+ 1 146.06 2.36
148.0758 C9H10NO+ 1 148.0757 0.77
148.1122 C10H14N+ 1 148.1121 0.71
149.0839 C9H11NO+ 1 149.0835 2.7
149.1199 C10H15N+ 1 149.1199 0.08
150.0914 C9H12NO+ 1 150.0913 0.64
150.1278 C10H16N+ 1 150.1277 0.78
152.1435 C10H18N+ 1 152.1434 0.66
160.0761 C10H10NO+ 1 160.0757 2.63
162.0916 C10H12NO+ 1 162.0913 1.56
162.128 C11H16N+ 1 162.1277 1.69
164.107 C10H14NO+ 1 164.107 -0.14
174.0914 C11H12NO+ 1 174.0913 0.13
174.1286 C12H16N+ 1 174.1277 4.81
176.107 C11H14NO+ 1 176.107 -0.12
179.1544 C11H19N2+ 1 179.1543 0.63
186.0916 C12H12NO+ 1 186.0913 1.65
188.1065 C12H14NO+ 1 188.107 -2.66
191.1188 C11H15N2O+ 1 191.1179 4.76
202.1228 C13H16NO+ 1 202.1226 1
216.1377 C14H18NO+ 1 216.1383 -2.64
218.1545 C14H20NO+ 1 218.1539 2.34
227.1544 C15H19N2+ 1 227.1543 0.52
228.1384 C15H18NO+ 1 228.1383 0.61
229.1699 C15H21N2+ 1 229.1699 -0.02
230.1539 C15H20NO+ 1 230.1539 -0.06
245.165 C15H21N2O+ 1 245.1648 0.76
247.1805 C15H23N2O+ 1 247.1805 0.22
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
70.0651 2159.8 8
81.0336 2214.4 8
82.0652 3722 14
84.0809 3468 13
96.0808 99312.5 381
98.0965 12600.8 48
108.0808 13298.8 51
110.0601 8777.5 33
110.0965 4585 17
112.0759 2346.2 9
112.1119 2155.1 8
122.0602 5267.3 20
122.0965 7723.6 29
124.1121 2354.8 9
134.0604 1591.6 6
134.0966 3541.8 13
136.1121 187225.6 719
137.1204 1485.4 5
138.0914 1295.2 4
138.1278 15451.7 59
146.0604 1889.6 7
148.0758 4580.3 17
148.1122 15198.4 58
149.0839 2069.7 7
149.1199 3697.4 14
150.0914 5478.8 21
150.1278 56985.2 219
152.1435 7316 28
160.0761 2000.7 7
162.0916 5319 20
162.128 2683.7 10
164.107 4303.7 16
174.0914 3214.8 12
174.1286 1514.1 5
176.107 3779.5 14
179.1544 203977 784
186.0916 1500.8 5
188.1065 3236.6 12
191.1188 1794.2 6
202.1228 3001 11
216.1377 2769.6 10
218.1545 1732.5 6
227.1544 4503.1 17
228.1384 4678.1 17
229.1699 6425.4 24
230.1539 3769.7 14
245.165 112968.7 434
247.1805 259793.8 999
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