ACCESSION: MSBNK-NaToxAq-NA003110
RECORD_TITLE: Hyoscyamine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-00dl-6900000000-8e7eb703210362c01c07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.74
  68.0494 C4H6N+ 1 68.0495 -1.13
  70.0651 C4H8N+ 1 70.0651 -0.1
  77.0386 C6H5+ 1 77.0386 -0.12
  79.0543 C6H7+ 1 79.0542 0.89
  82.0651 C5H8N+ 1 82.0651 0.23
  83.073 C5H9N+ 1 83.073 0.37
  91.0542 C7H7+ 1 91.0542 0.03
  93.0699 C7H9+ 1 93.0699 -0.08
  95.0731 C6H9N+ 1 95.073 1.12
  95.0855 C7H11+ 1 95.0855 -0.03
  96.0808 C6H10N+ 1 96.0808 -0.17
  98.0964 C6H12N+ 1 98.0964 -0.55
  103.0542 C8H7+ 1 103.0542 -0.54
  109.0885 C7H11N+ 1 109.0886 -0.59
  121.0648 C8H9O+ 1 121.0648 0.13
  124.1121 C8H14N+ 1 124.1121 0.04
  125.1199 C8H15N+ 1 125.1199 -0.14
  140.1071 C8H14NO+ 1 140.107 0.89
  142.1226 C8H16NO+ 1 142.1226 -0.1
  260.1642 C16H22NO2+ 1 260.1645 -1.07
  290.1751 C17H24NO3+ 1 290.1751 0.14
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  67.0542 12910 33
  68.0494 2507.2 6
  70.0651 4818.9 12
  77.0386 8712.2 22
  79.0543 2952.1 7
  82.0651 11822.6 30
  83.073 6010 15
  91.0542 41730.2 108
  93.0699 191648 498
  95.0731 1581.1 4
  95.0855 12843.1 33
  96.0808 8197.9 21
  98.0964 5382.1 13
  103.0542 7581.1 19
  109.0885 2632.4 6
  121.0648 23281.7 60
  124.1121 384069.8 999
  125.1199 7265.3 18
  140.1071 2417.9 6
  142.1226 17295.8 44
  260.1642 2641.1 6
  290.1751 36069 93
//