ACCESSION: MSBNK-NaToxAq-NA003111
RECORD_TITLE: Hyoscyamine; LC-ESI-ITFT; MS2; CE: 70%; 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 2269

CH$NAME: Hyoscyamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₃NO₃
CH$EXACT_MASS: 289.1678
CH$SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3
CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1
CH$LINK: CAS 101-31-5
CH$LINK: CHEBI 17486
CH$LINK: KEGG C02046
CH$LINK: INCHIKEY RKUNBYITZUJHSG-FXUDXRNXSA-N
CH$LINK: CHEMSPIDER 10246417
CH$LINK: COMPTOX DTXSID80889335

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 2.816 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 290.175
MS$FOCUSED_ION: PRECURSOR_M/Z 290.1751
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$SPLASH: splash10-00dl-7900000000-8cce1b59417528170b0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.29
  68.0495 C4H6N+ 1 68.0495 -0.01
  70.0651 C4H8N+ 1 70.0651 -0.43
  77.0386 C6H5+ 1 77.0386 0.47
  79.0543 C6H7+ 1 79.0542 0.89
  82.0652 C5H8N+ 1 82.0651 0.51
  83.073 C5H9N+ 1 83.073 0.55
  91.0543 C7H7+ 1 91.0542 0.62
  93.0699 C7H9+ 1 93.0699 0.49
  94.0649 C6H8N+ 1 94.0651 -2.91
  95.0494 C6H7O+ 1 95.0491 2.71
  95.073 C6H9N+ 1 95.073 0.24
  95.0856 C7H11+ 1 95.0855 0.45
  96.0808 C6H10N+ 1 96.0808 0.07
  98.0964 C6H12N+ 1 98.0964 -0.47
  103.0543 C8H7+ 1 103.0542 0.28
  109.0885 C7H11N+ 1 109.0886 -1.08
  121.0648 C8H9O+ 1 121.0648 0.38
  122.0966 C8H12N+ 1 122.0964 1.09
  124.1121 C8H14N+ 1 124.1121 0.59
  125.1199 C8H15N+ 1 125.1199 0.1
  140.1071 C8H14NO+ 1 140.107 0.68
  142.1227 C8H16NO+ 1 142.1226 0.65
  290.1752 C17H24NO3+ 1 290.1751 0.35
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  67.0542 18364.1 56
  68.0495 4076.3 12
  70.0651 5759.4 17
  77.0386 11544.9 35
  79.0543 4258.9 13
  82.0652 12059.4 36
  83.073 5804.3 17
  91.0543 48571.8 148
  93.0699 199222.2 608
  94.0649 988.9 3
  95.0494 1206.3 3
  95.073 3547.4 10
  95.0856 16416.3 50
  96.0808 10214.2 31
  98.0964 6345.1 19
  103.0543 14340.9 43
  109.0885 1694.1 5
  121.0648 26782.8 81
  122.0966 2586.8 7
  124.1121 327260.1 999
  125.1199 3750.5 11
  140.1071 6099.1 18
  142.1227 19927.3 60
  290.1752 14493.9 44
//