ACCESSION: MSBNK-NaToxAq-NA003195
RECORD_TITLE: Atropine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-00dl-6900000000-dad16973cee7b0fc4b93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.63
  68.0494 C4H6N+ 1 68.0495 -1.58
  70.065 C4H8N+ 1 70.0651 -1.41
  77.0386 C6H5+ 1 77.0386 -0.12
  79.0541 C6H7+ 1 79.0542 -1.04
  82.0651 C5H8N+ 1 82.0651 0.23
  83.0729 C5H9N+ 1 83.073 -1.01
  91.0542 C7H7+ 1 91.0542 0.12
  93.0699 C7H9+ 1 93.0699 -0.08
  95.0729 C6H9N+ 1 95.073 -0.49
  95.0856 C7H11+ 1 95.0855 0.29
  96.0809 C6H10N+ 1 96.0808 0.94
  98.0965 C6H12N+ 1 98.0964 0.54
  103.0542 C8H7+ 1 103.0542 -0.32
  121.0648 C8H9O+ 1 121.0648 -0.19
  124.1121 C8H14N+ 1 124.1121 0.1
  125.1198 C8H15N+ 1 125.1199 -0.93
  140.1071 C8H14NO+ 1 140.107 1
  142.1226 C8H16NO+ 1 142.1226 -0.1
  260.1647 C16H22NO2+ 1 260.1645 0.57
  290.1751 C17H24NO3+ 1 290.1751 0.25
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  67.0542 13469.6 37
  68.0494 3499.8 9
  70.065 3988.6 11
  77.0386 7333.5 20
  79.0541 2285.4 6
  82.0651 10510.5 29
  83.0729 5008 13
  91.0542 38297.2 106
  93.0699 190944.2 528
  95.0729 2014 5
  95.0856 13500.8 37
  96.0809 8680.9 24
  98.0965 4636.5 12
  103.0542 8557.9 23
  121.0648 22079 61
  124.1121 360888.5 999
  125.1198 5742.2 15
  140.1071 3801.4 10
  142.1226 15022.4 41
  260.1647 1174.9 3
  290.1751 30587.1 84
//