ACCESSION: MSBNK-NaToxAq-NA002818
RECORD_TITLE: Atropine; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 2.859 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0016
MS$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$SPLASH: splash10-00dl-3920000000-aa39d78da26ae67c2f61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.5
  70.0652 C4H8N+ 1 70.0651 1.52
  77.0386 C6H5+ 1 77.0386 -0.17
  82.0651 C5H8N+ 1 82.0651 0.05
  83.073 C5H9N+ 1 83.073 0.22
  91.0543 C7H7+ 1 91.0542 0.48
  93.0699 C7H9+ 1 93.0699 0.43
  95.0855 C7H11+ 1 95.0855 0.08
  96.0807 C6H10N+ 1 96.0808 -0.45
  98.0964 C6H12N+ 1 98.0964 -0.24
  121.0649 C8H9O+ 1 121.0648 0.5
  124.1121 C8H14N+ 1 124.1121 0.33
  125.1198 C8H15N+ 1 125.1199 -0.59
  142.1227 C8H16NO+ 1 142.1226 0.16
  260.1648 C16H22NO2+ 1 260.1645 1.07
  290.1753 C17H24NO3+ 1 290.1751 0.63
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0541 4336 9
  70.0652 2169.5 4
  77.0386 2890.4 6
  82.0651 6219.2 14
  83.073 2800.6 6
  91.0543 21805.1 49
  93.0699 125376.6 285
  95.0855 8706.5 19
  96.0807 5013.9 11
  98.0964 3145.9 7
  121.0649 11613.8 26
  124.1121 438853.6 999
  125.1198 8715.4 19
  142.1227 8434.8 19
  260.1648 5983.6 13
  290.1753 134231.9 305
//