ACCESSION: MSBNK-NaToxAq-NA003475
RECORD_TITLE: Hyoscyamine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0006-9400000000-546edd3df9ccb3423fad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.03
  67.0542 C5H7+ 1 67.0542 -0.13
  68.0495 C4H6N+ 1 68.0495 0.81
  70.0651 C4H8N+ 1 70.0651 -0.2
  77.0386 C6H5+ 1 77.0386 0.51
  79.0542 C6H7+ 1 79.0542 -0.35
  82.0652 C5H8N+ 1 82.0651 0.39
  83.073 C5H9N+ 1 83.073 0.69
  91.0543 C7H7+ 1 91.0542 0.38
  93.0699 C7H9+ 1 93.0699 0.33
  94.0651 C6H8N+ 1 94.0651 -0.7
  95.0493 C6H7O+ 1 95.0491 1.53
  95.073 C6H9N+ 1 95.073 0.26
  95.0856 C7H11+ 1 95.0855 0.31
  96.0808 C6H10N+ 1 96.0808 0.5
  98.0965 C6H12N+ 1 98.0964 1.06
  103.0542 C8H7+ 1 103.0542 0.12
  108.0808 C7H10N+ 1 108.0808 -0.11
  109.0886 C7H11N+ 1 109.0886 -0.17
  121.0649 C8H9O+ 1 121.0648 0.55
  124.1121 C8H14N+ 1 124.1121 0.33
  140.1071 C8H14NO+ 1 140.107 0.81
  142.1228 C8H16NO+ 1 142.1226 0.78
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0386 1110.4 7
  67.0542 37288.6 252
  68.0495 6624.6 44
  70.0651 6867 46
  77.0386 25468.5 172
  79.0542 4971.2 33
  82.0652 14303.1 96
  83.073 10939 74
  91.0543 64138.8 433
  93.0699 147659 999
  94.0651 1483 10
  95.0493 2554.3 17
  95.073 5403.8 36
  95.0856 10538.5 71
  96.0808 10388.4 70
  98.0965 6866.4 46
  103.0542 48257.7 326
  108.0808 2062.1 13
  109.0886 3518.5 23
  121.0649 14890.4 100
  124.1121 96345.4 651
  140.1071 6118.2 41
  142.1228 20283.2 137
//