ACCESSION: MSBNK-NaToxAq-NA002731
RECORD_TITLE: Hyoscyamine; LC-ESI-ITFT; MS2; CE: 45%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 2.806 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 290.1749
MS$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$SPLASH: splash10-006x-1890000000-2945c0a1f43c773fa160
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.36
  91.0542 C7H7+ 1 91.0542 0.23
  93.0699 C7H9+ 1 93.0699 0.43
  95.0855 C7H11+ 1 95.0855 -0.4
  96.081 C6H10N+ 1 96.0808 1.85
  121.065 C8H9O+ 1 121.0648 1.39
  124.1121 C8H14N+ 1 124.1121 0.27
  125.1199 C8H15N+ 1 125.1199 0.14
  142.1225 C8H16NO+ 1 142.1226 -0.81
  260.1643 C16H22NO2+ 1 260.1645 -0.69
  290.1752 C17H24NO3+ 1 290.1751 0.42
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0385 1733.7 4
  91.0542 8889.9 22
  93.0699 53518.2 133
  95.0855 2527.2 6
  96.081 1662.8 4
  121.065 3649.9 9
  124.1121 364251.5 906
  125.1199 6016.3 14
  142.1225 3768.9 9
  260.1643 8482.7 21
  290.1752 401213.8 999
//