ACCESSION: MSBNK-NaToxAq-NA002904
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 35%; 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 2318

CH$NAME: (-)-Scopolamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.1471
CH$SMILES: CN1[C@@H]2C[C@H](C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1
CH$LINK: CAS 51-34-3
CH$LINK: CHEBI 16794
CH$LINK: INCHIKEY STECJAGHUSJQJN-FWXGHANASA-N
CH$LINK: CHEMSPIDER 10194106
CH$LINK: COMPTOX DTXSID6023573

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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 1.124 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 304.1542
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1543
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$SPLASH: splash10-0k9i-0903000000-3307794f8b13286b8398
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0603 C3H8NO+ 1 74.06 3.69
  79.0543 C6H7+ 1 79.0542 0.61
  81.0337 C5H5O+ 1 81.0335 3.05
  82.0653 C5H8N+ 1 82.0651 1.81
  84.0809 C5H10N+ 1 84.0808 1.02
  93.07 C7H9+ 1 93.0699 1.42
  94.0652 C6H8N+ 1 94.0651 0.29
  98.0601 C5H8NO+ 1 98.06 0.7
  103.0543 C8H7+ 1 103.0542 0.44
  110.0601 C6H8NO+ 1 110.06 0.81
  110.0965 C7H12N+ 1 110.0964 0.32
  120.0808 C8H10N+ 1 120.0808 0.39
  121.0648 C8H9O+ 1 121.0648 0.44
  138.0914 C8H12NO+ 1 138.0913 0.3
  156.102 C8H14NO2+ 1 156.1019 0.65
  304.1546 C17H22NO4+ 1 304.1543 0.83
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  74.0603 1335.2 3
  79.0543 11239.1 26
  81.0337 1946.2 4
  82.0653 2780.6 6
  84.0809 2952.4 7
  93.07 2409.8 5
  94.0652 2985.5 7
  98.0601 26694.5 63
  103.0543 17110.2 40
  110.0601 2724.9 6
  110.0965 40104.1 95
  120.0808 3857.6 9
  121.0648 147090.4 350
  138.0914 419145.3 999
  156.102 362045.2 862
  304.1546 331694.3 790
//