ACCESSION: MSBNK-NaToxAq-NA003561
RECORD_TITLE: Atropine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0006-9400000000-e1d74992188cfd4dbf23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.5
  67.0542 C5H7+ 1 67.0542 0.21
  68.0495 C4H6N+ 1 68.0495 0.14
  70.0651 C4H8N+ 1 70.0651 0.13
  77.0387 C6H5+ 1 77.0386 1.01
  79.0543 C6H7+ 1 79.0542 0.42
  82.0652 C5H8N+ 1 82.0651 0.95
  83.073 C5H9N+ 1 83.073 0.69
  91.0543 C7H7+ 1 91.0542 0.63
  93.0699 C7H9+ 1 93.0699 0.66
  94.065 C6H8N+ 1 94.0651 -0.87
  95.0491 C6H7O+ 1 95.0491 -0.72
  95.0731 C6H9N+ 1 95.073 2.03
  95.0855 C7H11+ 1 95.0855 -0.17
  96.0808 C6H10N+ 1 96.0808 0.74
  98.0966 C6H12N+ 1 98.0964 1.29
  103.0543 C8H7+ 1 103.0542 0.56
  108.0808 C7H10N+ 1 108.0808 -0.18
  109.0888 C7H11N+ 1 109.0886 1.51
  121.0648 C8H9O+ 1 121.0648 0.48
  122.0967 C8H12N+ 1 122.0964 1.94
  124.1122 C8H14N+ 1 124.1121 0.76
  140.1072 C8H14NO+ 1 140.107 1.25
  142.1228 C8H16NO+ 1 142.1226 1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0385 1051.3 9
  67.0542 36235 317
  68.0495 8483.4 74
  70.0651 5671.5 49
  77.0387 24633.1 216
  79.0543 5963.1 52
  82.0652 12678 111
  83.073 7526.5 66
  91.0543 57713.5 506
  93.0699 113889.2 999
  94.065 2154.5 18
  95.0491 3405.9 29
  95.0731 3818 33
  95.0855 9695.6 85
  96.0808 8135.6 71
  98.0966 7129.9 62
  103.0543 49295.5 432
  108.0808 2029.2 17
  109.0888 3342.1 29
  121.0648 8196.3 71
  122.0967 1213.7 10
  124.1122 61860.8 542
  140.1072 2983 26
  142.1228 16239.2 142
//