ACCESSION: MSBNK-NaToxAq-NA002807
RECORD_TITLE: Sophocarpine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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 0.877 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 247.1802
MS$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$SPLASH: splash10-0002-0090000000-53a01e7ba6b48e849c24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0811 C6H10N+ 1 96.0808 3.76
  136.112 C9H14N+ 1 136.1121 -0.31
  138.1274 C9H16N+ 1 138.1277 -2.08
  148.1122 C10H14N+ 1 148.1121 0.54
  150.1276 C10H16N+ 1 150.1277 -1.11
  152.1435 C10H18N+ 1 152.1434 1.09
  179.1542 C11H19N2+ 1 179.1543 -0.25
  229.1699 C15H21N2+ 1 229.1699 -0.1
  245.165 C15H21N2O+ 1 245.1648 0.62
  247.1803 C15H23N2O+ 1 247.1805 -0.67
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  96.0811 1523.6 1
  136.112 13006.9 14
  138.1274 3130.4 3
  148.1122 4104.2 4
  150.1276 10496.3 11
  152.1435 1876.6 2
  179.1542 54591.2 59
  229.1699 1951.4 2
  245.165 36916.2 40
  247.1803 918596 999
//