ACCESSION: MSBNK-NaToxAq-NA002461
RECORD_TITLE: Tetrahydropalmatin; LC-ESI-ITFT; MS2; CE: 20%; 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 2302

CH$NAME: Tetrahydropalmatin
CH$NAME: D-Tetrahydropalmatine
CH$NAME: (13aR)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₅NO₄
CH$EXACT_MASS: 355.1784
CH$SMILES: COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
CH$IUPAC: InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1
CH$LINK: CAS 3520-14-7
CH$LINK: PUBCHEM CID:969488
CH$LINK: INCHIKEY AEQDJSLRWYMAQI-QGZVFWFLSA-N
CH$LINK: CHEMSPIDER 839542
CH$LINK: COMPTOX DTXSID80359548

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20% (nominal)
AC$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 7.481 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 356.1854
MS$FOCUSED_ION: PRECURSOR_M/Z 356.1856
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$SPLASH: splash10-0a4i-0009000000-32de98959b18160132cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  192.1015 C11H14NO2+ 1 192.1019 -1.9
  356.185 C21H26NO4+ 1 356.1856 -1.83
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  192.1015 27259.1 20
  356.185 1339477.4 999
//