ACCESSION: MSBNK-NaToxAq-NA003184
RECORD_TITLE: Sophocarpine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-0002-0390000000-50f26bec22a34b973e42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0335 C5H5O+ 1 81.0335 -0.41
96.0808 C6H10N+ 1 96.0808 0.31
98.0965 C6H12N+ 1 98.0964 0.38
110.0602 C6H8NO+ 1 110.06 1.72
110.096 C7H12N+ 1 110.0964 -3.49
112.0761 C6H10NO+ 1 112.0757 3.34
136.1122 C9H14N+ 1 136.1121 0.65
138.1277 C9H16N+ 1 138.1277 -0.14
148.076 C9H10NO+ 1 148.0757 2.42
148.1121 C10H14N+ 1 148.1121 -0.12
150.0911 C9H12NO+ 1 150.0913 -1.6
150.1279 C10H16N+ 1 150.1277 0.89
152.1436 C10H18N+ 1 152.1434 1.16
162.0913 C10H12NO+ 1 162.0913 -0.14
164.1072 C10H14NO+ 1 164.107 1.07
176.107 C11H14NO+ 1 176.107 0.31
179.1544 C11H19N2+ 1 179.1543 0.71
218.1547 C14H20NO+ 1 218.1539 3.39
227.1549 C15H19N2+ 1 227.1543 2.66
228.138 C15H18NO+ 1 228.1383 -1.07
229.1703 C15H21N2+ 1 229.1699 1.58
230.1538 C15H20NO+ 1 230.1539 -0.46
245.1651 C15H21N2O+ 1 245.1648 0.95
247.1805 C15H23N2O+ 1 247.1805 0.16
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
81.0335 1585.9 2
96.0808 12209.9 20
98.0965 3141.1 5
110.0602 2297.2 3
110.096 1240.4 2
112.0761 1380.4 2
136.1122 58636.2 98
138.1277 8059.9 13
148.076 1703.1 2
148.1121 9272.5 15
150.0911 1483.2 2
150.1279 26789 44
152.1436 3677.5 6
162.0913 1420.4 2
164.1072 2666.2 4
176.107 2524.3 4
179.1544 129414.4 217
218.1547 1260.8 2
227.1549 1459.6 2
228.138 1240.8 2
229.1703 4905.2 8
230.1538 2507.5 4
245.1651 75576.5 126
247.1805 595156.1 999
//
