ACCESSION: MSBNK-NaToxAq-NA003563
RECORD_TITLE: Atropine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-0006-9300000000-5738fbfd4b301772aad5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.32
  67.0542 C5H7+ 1 67.0542 -0.7
  68.0494 C4H6N+ 1 68.0495 -0.64
  70.065 C4H8N+ 1 70.0651 -1.72
  77.0386 C6H5+ 1 77.0386 0.22
  79.0541 C6H7+ 1 79.0542 -1.02
  82.0651 C5H8N+ 1 82.0651 0.11
  83.073 C5H9N+ 1 83.073 0.41
  91.0542 C7H7+ 1 91.0542 -0.12
  93.0699 C7H9+ 1 93.0699 -0.24
  94.0649 C6H8N+ 1 94.0651 -2.41
  95.0491 C6H7O+ 1 95.0491 -0.4
  95.0729 C6H9N+ 1 95.073 -0.46
  95.0855 C7H11+ 1 95.0855 -0.73
  96.0807 C6H10N+ 1 96.0808 -0.61
  98.0964 C6H12N+ 1 98.0964 -0.5
  103.0542 C8H7+ 1 103.0542 -0.25
  108.0808 C7H10N+ 1 108.0808 0.03
  109.0885 C7H11N+ 1 109.0886 -0.94
  121.0647 C8H9O+ 1 121.0648 -0.59
  124.1121 C8H14N+ 1 124.1121 -0.16
  140.1069 C8H14NO+ 1 140.107 -0.61
  142.1227 C8H16NO+ 1 142.1226 0.14
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0386 2775.4 35
  67.0542 37202.7 478
  68.0494 9881.5 127
  70.065 4557.9 58
  77.0386 27207.7 350
  79.0541 4838.4 62
  82.0651 11730.1 150
  83.073 6682.4 85
  91.0542 58853.4 757
  93.0699 77628.4 999
  94.0649 3304.2 42
  95.0491 3712.7 47
  95.0729 2940 37
  95.0855 5632.9 72
  96.0807 6759.9 86
  98.0964 6272 80
  103.0542 57467.9 739
  108.0808 2797.5 36
  109.0885 1516.1 19
  121.0647 4787 61
  124.1121 33627.7 432
  140.1069 1862.9 23
  142.1227 11173.5 143
//