ACCESSION: MSBNK-NaToxAq-NA003476
RECORD_TITLE: Hyoscyamine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0006-9400000000-eb6cc3c8d43d33b95dc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.24
  68.0494 C4H6N+ 1 68.0495 -0.64
  70.0651 C4H8N+ 1 70.0651 -0.63
  77.0386 C6H5+ 1 77.0386 0.71
  79.0543 C6H7+ 1 79.0542 0.62
  82.0652 C5H8N+ 1 82.0651 0.85
  83.073 C5H9N+ 1 83.073 0.05
  91.0543 C7H7+ 1 91.0542 0.38
  93.0699 C7H9+ 1 93.0699 0.25
  94.0652 C6H8N+ 1 94.0651 0.43
  95.0492 C6H7O+ 1 95.0491 0.49
  95.0731 C6H9N+ 1 95.073 1.55
  95.0855 C7H11+ 1 95.0855 0.23
  96.0808 C6H10N+ 1 96.0808 0.26
  98.0964 C6H12N+ 1 98.0964 0.05
  103.0543 C8H7+ 1 103.0542 0.26
  108.0808 C7H10N+ 1 108.0808 0.1
  109.0884 C7H11N+ 1 109.0886 -1.43
  121.0648 C8H9O+ 1 121.0648 0.3
  122.0959 C8H12N+ 1 122.0964 -4.62
  124.1121 C8H14N+ 1 124.1121 0.51
  140.107 C8H14NO+ 1 140.107 0.37
  142.1227 C8H16NO+ 1 142.1226 0.46
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  67.0542 41108.8 320
  68.0494 8211.9 64
  70.0651 7070 55
  77.0386 29489.7 230
  79.0543 5505.1 42
  82.0652 13645.8 106
  83.073 10514.4 82
  91.0543 65115 508
  93.0699 128049.5 999
  94.0652 2465.7 19
  95.0492 2902.5 22
  95.0731 3759.2 29
  95.0855 10674 83
  96.0808 9102.9 71
  98.0964 7579.3 59
  103.0543 54982.8 428
  108.0808 2936.3 22
  109.0884 3125.3 24
  121.0648 10795.8 84
  122.0959 1172.4 9
  124.1121 69456.3 541
  140.107 4537.5 35
  142.1227 15745.6 122
//