ACCESSION: MSBNK-NaToxAq-NA003477
RECORD_TITLE: Hyoscyamine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-0006-9400000000-334e4193f8c9ffeac765
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -4.72
  67.0542 C5H7+ 1 67.0542 -0.35
  68.0495 C4H6N+ 1 68.0495 -0.31
  70.0651 C4H8N+ 1 70.0651 -0.2
  77.0386 C6H5+ 1 77.0386 0.41
  79.0542 C6H7+ 1 79.0542 0.14
  82.0651 C5H8N+ 1 82.0651 0.2
  83.073 C5H9N+ 1 83.073 1.06
  91.0542 C7H7+ 1 91.0542 0.13
  93.0699 C7H9+ 1 93.0699 -0.08
  94.0651 C6H8N+ 1 94.0651 0.11
  95.0491 C6H7O+ 1 95.0491 -0.16
  95.073 C6H9N+ 1 95.073 0.26
  95.0855 C7H11+ 1 95.0855 -0.41
  96.0807 C6H10N+ 1 96.0808 -0.53
  98.0965 C6H12N+ 1 98.0964 0.28
  103.0542 C8H7+ 1 103.0542 -0.11
  108.081 C7H10N+ 1 108.0808 1.79
  109.0885 C7H11N+ 1 109.0886 -0.87
  121.0648 C8H9O+ 1 121.0648 0.42
  122.0966 C8H12N+ 1 122.0964 1.07
  124.1121 C8H14N+ 1 124.1121 0.15
  140.107 C8H14NO+ 1 140.107 -0.28
  142.1227 C8H16NO+ 1 142.1226 0.14
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0383 1250.8 12
  67.0542 42411.6 409
  68.0495 8978.2 86
  70.0651 5189.1 50
  77.0386 31719.3 306
  79.0542 5488.1 53
  82.0651 12539.4 121
  83.073 8101.1 78
  91.0542 64061.7 619
  93.0699 103354.5 999
  94.0651 4076 39
  95.0491 2920.6 28
  95.073 4836.6 46
  95.0855 7968.3 77
  96.0807 8506.7 82
  98.0965 7767.9 75
  103.0542 61316.1 592
  108.081 2675.5 25
  109.0885 2588.8 25
  121.0648 7267.9 70
  122.0966 1203 11
  124.1121 49609.1 479
  140.107 4433.1 42
  142.1227 15748.8 152
//