ACCESSION: MSBNK-Washington_State_Univ-BML00611
RECORD_TITLE: Atropine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.416

CH$NAME: Atropine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₃NO₃
CH$EXACT_MASS: 289.167794
CH$SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
CH$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
CH$LINK: CAS 51-55-8
CH$LINK: CHEMSPIDER 3534
CH$LINK: PUBCHEM CID:3661
CH$LINK: INCHIKEY RKUNBYITZUJHSG-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.068
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 124
MS$FOCUSED_ION: PRECURSOR_M/Z 290.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dl-0950000000-ced1a5afa011059c4efd
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  103.0517 47 15
  124.1114 3193 999
  124.145 123 38
  124.1641 37 12
  124.1855 22 7
  124.2157 59 18
  125.116 42 13
  142.1205 94 29
  214.1559 24 8
  260.1631 55 17
  290.1721 2304 721
//