ACCESSION: MSBNK-NaToxAq-NA003559
RECORD_TITLE: Atropine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-006x-9500000000-9c0ab99e01e14c258f42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.35
  68.0494 C4H6N+ 1 68.0495 -0.53
  70.0651 C4H8N+ 1 70.0651 -0.2
  77.0386 C6H5+ 1 77.0386 0.61
  79.0542 C6H7+ 1 79.0542 -0.73
  82.0652 C5H8N+ 1 82.0651 0.67
  83.073 C5H9N+ 1 83.073 0.05
  91.0543 C7H7+ 1 91.0542 0.47
  93.0699 C7H9+ 1 93.0699 0.17
  94.0649 C6H8N+ 1 94.0651 -2.41
  95.0496 C6H7O+ 1 95.0491 4.9
  95.0728 C6H9N+ 1 95.073 -1.18
  95.0855 C7H11+ 1 95.0855 -0.25
  96.0808 C6H10N+ 1 96.0808 0.11
  98.0964 C6H12N+ 1 98.0964 0.2
  103.0543 C8H7+ 1 103.0542 0.26
  109.0887 C7H11N+ 1 109.0886 0.95
  121.0648 C8H9O+ 1 121.0648 0.42
  122.0964 C8H12N+ 1 122.0964 -0.62
  124.1121 C8H14N+ 1 124.1121 0.27
  140.107 C8H14NO+ 1 140.107 0.16
  142.1227 C8H16NO+ 1 142.1226 0.68
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  67.0542 29918.8 190
  68.0494 6578.4 41
  70.0651 6934.9 44
  77.0386 18682.3 118
  79.0542 4701.6 29
  82.0652 12858.1 81
  83.073 8906.6 56
  91.0543 57664.5 367
  93.0699 156880.3 999
  94.0649 1517.7 9
  95.0496 1532.9 9
  95.0728 5009.2 31
  95.0855 12680.5 80
  96.0808 9948.5 63
  98.0964 6425 40
  103.0543 36499 232
  109.0887 2865.3 18
  121.0648 15014.1 95
  122.0964 1411.8 8
  124.1121 125825.9 801
  140.107 6151.1 39
  142.1227 18193.2 115
//