ACCESSION: MSBNK-NaToxAq-NA003112
RECORD_TITLE: Hyoscyamine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-006x-9700000000-3a2615c46e705fa12c7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.17
  68.0495 C4H6N+ 1 68.0495 -0.23
  70.0651 C4H8N+ 1 70.0651 -0.32
  77.0386 C6H5+ 1 77.0386 0.87
  79.0542 C6H7+ 1 79.0542 0.12
  82.0652 C5H8N+ 1 82.0651 1.07
  83.073 C5H9N+ 1 83.073 0.46
  91.0543 C7H7+ 1 91.0542 0.54
  93.0699 C7H9+ 1 93.0699 0.49
  95.0492 C6H7O+ 1 95.0491 0.86
  95.0729 C6H9N+ 1 95.073 -0.16
  95.0856 C7H11+ 1 95.0855 0.77
  96.0808 C6H10N+ 1 96.0808 0.47
  98.0965 C6H12N+ 1 98.0964 1.16
  103.0543 C8H7+ 1 103.0542 0.35
  108.0809 C7H10N+ 1 108.0808 1.38
  109.0884 C7H11N+ 1 109.0886 -1.99
  121.0649 C8H9O+ 1 121.0648 0.69
  122.0963 C8H12N+ 1 122.0964 -0.97
  124.1121 C8H14N+ 1 124.1121 0.59
  125.1197 C8H15N+ 1 125.1199 -1.54
  140.1071 C8H14NO+ 1 140.107 1.11
  142.1227 C8H16NO+ 1 142.1226 0.44
  290.1752 C17H24NO3+ 1 290.1751 0.56
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  67.0542 24184.8 96
  68.0495 5761.6 22
  70.0651 6341.1 25
  77.0386 15327.7 61
  79.0542 5637.5 22
  82.0652 13999 55
  83.073 7834.5 31
  91.0543 52056.8 207
  93.0699 207414.7 825
  95.0492 1503.5 5
  95.0729 3881.9 15
  95.0856 15872 63
  96.0808 11808.9 47
  98.0965 5645.3 22
  103.0543 23423.1 93
  108.0809 1907.1 7
  109.0884 2284 9
  121.0649 24969.5 99
  122.0963 1549.9 6
  124.1121 250973.5 999
  125.1197 3489.8 13
  140.1071 5961.9 23
  142.1227 19243.3 76
  290.1752 4937.2 19
//