ACCESSION: MSBNK-NaToxAq-NA003197
RECORD_TITLE: Atropine; 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 2292

CH$NAME: Atropine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₃NO₃
CH$EXACT_MASS: 289.1678
CH$SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
CH$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?
CH$LINK: CAS 51-55-8
CH$LINK: CHEBI 16684
CH$LINK: KEGG C01479
CH$LINK: INCHIKEY RKUNBYITZUJHSG-SPUOUPEWSA-N
CH$LINK: CHEMSPIDER 10194105
CH$LINK: COMPTOX DTXSID4020113

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 2.857 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$SPLASH: splash10-00dl-9700000000-1568a4c72b75933b31ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.29
  68.0495 C4H6N+ 1 68.0495 0.78
  70.0651 C4H8N+ 1 70.0651 -0.32
  77.0386 C6H5+ 1 77.0386 0.37
  79.0543 C6H7+ 1 79.0542 0.6
  82.0652 C5H8N+ 1 82.0651 0.6
  83.073 C5H9N+ 1 83.073 0.73
  91.0543 C7H7+ 1 91.0542 0.45
  93.0699 C7H9+ 1 93.0699 0.49
  95.073 C6H9N+ 1 95.073 0.08
  95.0855 C7H11+ 1 95.0855 0.13
  96.0808 C6H10N+ 1 96.0808 0.23
  98.0965 C6H12N+ 1 98.0964 0.62
  103.0543 C8H7+ 1 103.0542 0.28
  109.0885 C7H11N+ 1 109.0886 -0.87
  121.0649 C8H9O+ 1 121.0648 0.69
  122.0964 C8H12N+ 1 122.0964 0.03
  124.1121 C8H14N+ 1 124.1121 0.53
  125.1199 C8H15N+ 1 125.1199 -0.32
  140.107 C8H14NO+ 1 140.107 0.02
  142.1227 C8H16NO+ 1 142.1226 0.22
  290.1748 C17H24NO3+ 1 290.1751 -0.91
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  67.0542 27379.2 116
  68.0495 4374.9 18
  70.0651 6625.2 28
  77.0386 13978.9 59
  79.0543 6256.6 26
  82.0652 13897.9 59
  83.073 9345.4 39
  91.0543 52446.5 222
  93.0699 194792.3 827
  95.073 4320.5 18
  95.0855 14905.2 63
  96.0808 10659.4 45
  98.0965 7701 32
  103.0543 21950.9 93
  109.0885 3018.9 12
  121.0649 24169.3 102
  122.0964 1151.6 4
  124.1121 235070.7 999
  125.1199 3432.8 14
  140.107 5289.1 22
  142.1227 21761.8 92
  290.1748 3453.6 14
//