ACCESSION: MSBNK-NaToxAq-NA003560
RECORD_TITLE: Atropine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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 2.854 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$SPLASH: splash10-006x-9400000000-0cef572631db88a1d58b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -4.25
  67.0542 C5H7+ 1 67.0542 0.21
  68.0495 C4H6N+ 1 68.0495 -0.31
  70.0651 C4H8N+ 1 70.0651 -0.31
  77.0386 C6H5+ 1 77.0386 0.81
  79.0543 C6H7+ 1 79.0542 1.1
  82.0652 C5H8N+ 1 82.0651 0.85
  83.073 C5H9N+ 1 83.073 0.78
  91.0543 C7H7+ 1 91.0542 0.55
  93.0699 C7H9+ 1 93.0699 0.5
  94.065 C6H8N+ 1 94.0651 -1.03
  95.0491 C6H7O+ 1 95.0491 -0.32
  95.0731 C6H9N+ 1 95.073 1.23
  95.0856 C7H11+ 1 95.0855 0.63
  96.0808 C6H10N+ 1 96.0808 0.03
  98.0965 C6H12N+ 1 98.0964 0.28
  103.0543 C8H7+ 1 103.0542 0.49
  109.0885 C7H11N+ 1 109.0886 -0.8
  121.0648 C8H9O+ 1 121.0648 0.42
  124.1121 C8H14N+ 1 124.1121 0.58
  140.1072 C8H14NO+ 1 140.107 1.46
  142.1227 C8H16NO+ 1 142.1226 0.68
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0383 1022.2 8
  67.0542 35051.8 289
  68.0495 7849.4 64
  70.0651 6410.6 52
  77.0386 23472.6 193
  79.0543 5456.1 44
  82.0652 12458.6 102
  83.073 9205.6 75
  91.0543 51608 425
  93.0699 121157.9 999
  94.065 2422.8 19
  95.0491 2430 20
  95.0731 4386.6 36
  95.0856 10374.2 85
  96.0808 8427 69
  98.0965 6894.7 56
  103.0543 40223.5 331
  109.0885 4005.6 33
  121.0648 12978.6 107
  124.1121 89589.9 738
  140.1072 3323.6 27
  142.1227 16396.8 135
//