ACCESSION: MSBNK-NaToxAq-NA003185
RECORD_TITLE: Sophocarpine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-0002-0590000000-ea063f4adf079e945b15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0653 C5H8N+ 1 82.0651 2.65
84.0807 C5H10N+ 1 84.0808 -1.41
96.0444 C5H6NO+ 1 96.0444 -0.32
96.0808 C6H10N+ 1 96.0808 0.15
98.0964 C6H12N+ 1 98.0964 -0.7
108.0807 C7H10N+ 1 108.0808 -0.81
110.0601 C6H8NO+ 1 110.06 0.82
110.0965 C7H12N+ 1 110.0964 0.46
112.0757 C6H10NO+ 1 112.0757 0.41
112.1119 C7H14N+ 1 112.1121 -1.5
122.0965 C8H12N+ 1 122.0964 0.21
134.0964 C9H12N+ 1 134.0964 0.09
136.1121 C9H14N+ 1 136.1121 0.32
138.0913 C8H12NO+ 1 138.0913 -0.29
138.1277 C9H16N+ 1 138.1277 -0.36
148.0757 C9H10NO+ 1 148.0757 0.05
148.1122 C10H14N+ 1 148.1121 0.61
149.1196 C10H15N+ 1 149.1199 -2.07
150.0915 C9H12NO+ 1 150.0913 0.84
150.1278 C10H16N+ 1 150.1277 0.48
152.1434 C10H18N+ 1 152.1434 0.46
162.0913 C10H12NO+ 1 162.0913 -0.51
164.1069 C10H14NO+ 1 164.107 -0.51
174.0916 C11H12NO+ 1 174.0913 1.35
176.107 C11H14NO+ 1 176.107 0.14
179.1543 C11H19N2+ 1 179.1543 0.37
216.1381 C14H18NO+ 1 216.1383 -0.87
218.1535 C14H20NO+ 1 218.1539 -2.13
227.1534 C15H19N2+ 1 227.1543 -3.78
228.1378 C15H18NO+ 1 228.1383 -1.94
229.17 C15H21N2+ 1 229.1699 0.38
230.1539 C15H20NO+ 1 230.1539 -0.2
245.165 C15H21N2O+ 1 245.1648 0.76
247.1805 C15H23N2O+ 1 247.1805 -0.09
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
82.0653 1035.6 2
84.0807 2254.9 4
96.0444 1950 3
96.0808 27226.1 53
98.0964 5558.2 10
108.0807 4426.9 8
110.0601 5553 10
110.0965 2408.4 4
112.0757 2705.1 5
112.1119 1662 3
122.0965 2595 5
134.0964 1374.6 2
136.1121 110646.6 218
138.0913 1343.3 2
138.1277 10073.7 19
148.0757 2562.4 5
148.1122 11250 22
149.1196 3183.5 6
150.0915 3509.8 6
150.1278 42362.6 83
152.1434 5902 11
162.0913 2021.9 3
164.1069 3044.5 6
174.0916 1417.4 2
176.107 3783.5 7
179.1543 177958 351
216.1381 1916.1 3
218.1535 1933.2 3
227.1534 2061.3 4
228.1378 1742.8 3
229.17 8059.9 15
230.1539 2541.5 5
245.165 98424.3 194
247.1805 505799.7 999
//
