ACCESSION: MSBNK-NaToxAq-NA003474
RECORD_TITLE: Hyoscyamine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 2.818 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 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$SPLASH: splash10-006x-9500000000-e099035c2d5fece7d6e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.7
  68.0494 C4H6N+ 1 68.0495 -0.87
  70.0651 C4H8N+ 1 70.0651 -0.85
  77.0386 C6H5+ 1 77.0386 0.12
  79.0542 C6H7+ 1 79.0542 -0.15
  82.0651 C5H8N+ 1 82.0651 -0.08
  83.073 C5H9N+ 1 83.073 0.41
  91.0542 C7H7+ 1 91.0542 0.05
  93.0699 C7H9+ 1 93.0699 -0.24
  94.065 C6H8N+ 1 94.0651 -1.51
  95.0492 C6H7O+ 1 95.0491 0.89
  95.0728 C6H9N+ 1 95.073 -1.18
  95.0855 C7H11+ 1 95.0855 -0.73
  96.0808 C6H10N+ 1 96.0808 -0.21
  98.0965 C6H12N+ 1 98.0964 0.36
  103.0542 C8H7+ 1 103.0542 -0.25
  108.0806 C7H10N+ 1 108.0808 -1.38
  109.0885 C7H11N+ 1 109.0886 -0.94
  121.0648 C8H9O+ 1 121.0648 0.3
  124.1121 C8H14N+ 1 124.1121 -0.1
  140.107 C8H14NO+ 1 140.107 -0.17
  142.1227 C8H16NO+ 1 142.1226 0.36
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  67.0542 33897.1 209
  68.0494 6424 39
  70.0651 6539 40
  77.0386 20219.5 124
  79.0542 6310.7 38
  82.0651 14080.9 86
  83.073 9581.2 59
  91.0542 57949.7 357
  93.0699 161728.2 999
  94.065 2187.3 13
  95.0492 2414.7 14
  95.0728 5149.9 31
  95.0855 14141.4 87
  96.0808 9203.8 56
  98.0965 5697.6 35
  103.0542 40016.1 247
  108.0806 1293.2 7
  109.0885 2512 15
  121.0648 17660.5 109
  124.1121 131821 814
  140.107 5580.8 34
  142.1227 21059 130
//