ACCESSION: MSBNK-NaToxAq-NA003649
RECORD_TITLE: (-)-Scopolamine; LC-ESI-ITFT; MS2; CE: 85%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 1.117 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$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$SPLASH: splash10-0udi-4900000000-41606335a8e6ae00f071
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.92
  68.0494 C4H6N+ 1 68.0495 -0.53
  70.0651 C4H8N+ 1 70.0651 0.24
  72.0445 C3H6NO+ 1 72.0444 0.86
  77.0386 C6H5+ 1 77.0386 0.81
  79.0543 C6H7+ 1 79.0542 0.71
  80.0496 C5H6N+ 1 80.0495 0.98
  81.0335 C5H5O+ 1 81.0335 0.43
  81.07 C6H9+ 1 81.0699 0.98
  82.0652 C5H8N+ 1 82.0651 0.95
  83.0492 C5H7O+ 1 83.0491 0.85
  84.0808 C5H10N+ 1 84.0808 0.17
  91.0543 C7H7+ 1 91.0542 0.38
  93.0699 C7H9+ 1 93.0699 0.74
  94.0652 C6H8N+ 1 94.0651 0.68
  95.0493 C6H7O+ 1 95.0491 1.61
  95.073 C6H9N+ 1 95.073 0.58
  96.0445 C5H6NO+ 1 96.0444 0.75
  96.0809 C6H10N+ 1 96.0808 1.06
  97.0523 C5H7NO+ 1 97.0522 0.68
  98.0601 C5H8NO+ 1 98.06 0.99
  103.0543 C8H7+ 1 103.0542 0.41
  107.0491 C7H7O+ 1 107.0491 -0.35
  108.0808 C7H10N+ 1 108.0808 0.59
  109.0886 C7H11N+ 1 109.0886 0.25
  110.06 C6H8NO+ 1 110.06 -0.29
  110.0965 C7H12N+ 1 110.0964 0.74
  120.0809 C8H10N+ 1 120.0808 1
  121.0648 C8H9O+ 1 121.0648 0.48
  138.0914 C8H12NO+ 1 138.0913 0.5
  156.102 C8H14NO2+ 1 156.1019 0.85
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  67.0542 4095.9 16
  68.0494 3075.2 12
  70.0651 13497.1 55
  72.0445 3060.5 12
  77.0386 6827.7 28
  79.0543 30894.3 127
  80.0496 1566.8 6
  81.0335 10725.2 44
  81.07 5927.9 24
  82.0652 14761.7 60
  83.0492 5408.8 22
  84.0808 7407.9 30
  91.0543 12102 49
  93.0699 8365.5 34
  94.0652 11453.9 47
  95.0493 2228.6 9
  95.073 5916.5 24
  96.0445 5166.4 21
  96.0809 9676 39
  97.0523 33344.4 137
  98.0601 24653.3 101
  103.0543 242485.1 999
  107.0491 2700.6 11
  108.0808 6645.1 27
  109.0886 2875.1 11
  110.06 10701.2 44
  110.0965 44941.5 185
  120.0809 6787.4 27
  121.0648 31033 127
  138.0914 107124.8 441
  156.102 23250.1 95
//