ACCESSION: MSBNK-NaToxAq-NA003198
RECORD_TITLE: Atropine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-006x-9600000000-b0dcf7dd91526fd3b6d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.51
  68.0494 C4H6N+ 1 68.0495 -0.45
  70.0651 C4H8N+ 1 70.0651 -0.1
  77.0386 C6H5+ 1 77.0386 0.27
  79.0543 C6H7+ 1 79.0542 0.6
  82.0652 C5H8N+ 1 82.0651 0.6
  83.073 C5H9N+ 1 83.073 0.55
  91.0543 C7H7+ 1 91.0542 0.28
  93.0699 C7H9+ 1 93.0699 0.25
  95.073 C6H9N+ 1 95.073 0.24
  95.0855 C7H11+ 1 95.0855 0.05
  96.0808 C6H10N+ 1 96.0808 0.31
  98.0965 C6H12N+ 1 98.0964 1.16
  103.0542 C8H7+ 1 103.0542 -0.09
  109.0886 C7H11N+ 1 109.0886 -0.17
  121.0648 C8H9O+ 1 121.0648 0.25
  122.0962 C8H12N+ 1 122.0964 -1.47
  124.1121 C8H14N+ 1 124.1121 0.34
  140.1071 C8H14NO+ 1 140.107 0.79
  142.1227 C8H16NO+ 1 142.1226 0.76
  290.1754 C17H24NO3+ 1 290.1751 1.19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  67.0542 30011.3 174
  68.0494 5772.9 33
  70.0651 8154.1 47
  77.0386 15667.6 90
  79.0543 5576.5 32
  82.0652 13333 77
  83.073 9230.4 53
  91.0543 51591.4 299
  93.0699 163626.5 949
  95.073 5068.7 29
  95.0855 14186.4 82
  96.0808 10520.3 61
  98.0965 5240.6 30
  103.0542 27458.8 159
  109.0886 3210.4 18
  121.0648 21124.2 122
  122.0962 1296.6 7
  124.1121 172170.4 999
  140.1071 4161.8 24
  142.1227 20319.7 117
  290.1754 2115.4 12
//