ACCESSION: MSBNK-NaToxAq-NA003478
RECORD_TITLE: Hyoscyamine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-0006-9300000000-2fa771fe2f7cead30bc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0388 C5H5+ 1 65.0386 3.37
  67.0542 C5H7+ 1 67.0542 -0.24
  68.0495 C4H6N+ 1 68.0495 0.25
  70.0651 C4H8N+ 1 70.0651 -0.31
  77.0386 C6H5+ 1 77.0386 0.51
  79.0542 C6H7+ 1 79.0542 0.23
  82.0652 C5H8N+ 1 82.0651 0.39
  83.073 C5H9N+ 1 83.073 0.32
  91.0543 C7H7+ 1 91.0542 0.47
  93.0699 C7H9+ 1 93.0699 0.33
  94.0651 C6H8N+ 1 94.0651 -0.54
  95.0491 C6H7O+ 1 95.0491 -0.56
  95.0731 C6H9N+ 1 95.073 1.47
  95.0855 C7H11+ 1 95.0855 -0.09
  96.0807 C6H10N+ 1 96.0808 -0.45
  98.0964 C6H12N+ 1 98.0964 -0.5
  103.0543 C8H7+ 1 103.0542 0.41
  108.0808 C7H10N+ 1 108.0808 -0.11
  109.0886 C7H11N+ 1 109.0886 -0.24
  121.0649 C8H9O+ 1 121.0648 0.86
  124.1121 C8H14N+ 1 124.1121 0.51
  140.1068 C8H14NO+ 1 140.107 -1.04
  142.1228 C8H16NO+ 1 142.1226 0.89
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0388 1400 16
  67.0542 38958.7 456
  68.0495 8104.3 94
  70.0651 6300.5 73
  77.0386 29545.6 346
  79.0542 5000.3 58
  82.0652 10548.9 123
  83.073 6545.9 76
  91.0543 56997.1 667
  93.0699 85267.5 999
  94.0651 2896.4 33
  95.0491 3948.8 46
  95.0731 2864.7 33
  95.0855 5860 68
  96.0807 6996.8 81
  98.0964 8382.2 98
  103.0543 60826.9 712
  108.0808 3043.7 35
  109.0886 3371.6 39
  121.0649 5318.1 62
  124.1121 34362.2 402
  140.1068 2919.4 34
  142.1228 11394.3 133
//