ACCESSION: MSBNK-NaToxAq-NA003113
RECORD_TITLE: Hyoscyamine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-006x-9600000000-f573cb27b983e3fa428f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.4
  68.0494 C4H6N+ 1 68.0495 -0.68
  70.0651 C4H8N+ 1 70.0651 -0.43
  77.0386 C6H5+ 1 77.0386 0.17
  79.0544 C6H7+ 1 79.0542 1.57
  82.0652 C5H8N+ 1 82.0651 0.32
  83.073 C5H9N+ 1 83.073 0.55
  91.0543 C7H7+ 1 91.0542 0.37
  93.0699 C7H9+ 1 93.0699 0.33
  94.0652 C6H8N+ 1 94.0651 0.82
  95.049 C6H7O+ 1 95.0491 -1.87
  95.073 C6H9N+ 1 95.073 0.48
  95.0855 C7H11+ 1 95.0855 0.13
  96.0808 C6H10N+ 1 96.0808 0.07
  98.0964 C6H12N+ 1 98.0964 -0.16
  103.0542 C8H7+ 1 103.0542 0.13
  108.0809 C7H10N+ 1 108.0808 1.09
  109.0887 C7H11N+ 1 109.0886 0.88
  121.0648 C8H9O+ 1 121.0648 0.19
  124.1121 C8H14N+ 1 124.1121 0.34
  125.1199 C8H15N+ 1 125.1199 0.04
  140.107 C8H14NO+ 1 140.107 0.35
  142.1227 C8H16NO+ 1 142.1226 0.33
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  67.0542 30834.5 163
  68.0494 5171.9 27
  70.0651 6035 31
  77.0386 16307.5 86
  79.0544 6179.3 32
  82.0652 13892.4 73
  83.073 10216.5 54
  91.0543 57735.5 305
  93.0699 188683.5 999
  94.0652 1460.3 7
  95.049 1188.8 6
  95.073 3101.6 16
  95.0855 16275.3 86
  96.0808 11613.5 61
  98.0964 7240.4 38
  103.0542 29775.3 157
  108.0809 1377 7
  109.0887 3101.9 16
  121.0648 22007.2 116
  124.1121 183408.7 971
  125.1199 2014.3 10
  140.107 5599.8 29
  142.1227 21133.7 111
//