ACCESSION: MSBNK-RIKEN-PR300838
RECORD_TITLE: Atropine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Atropine
CH$COMPOUND_CLASS: Tropane alkaloids
CH$FORMULA: C₁₇H₂₃NO₃
CH$EXACT_MASS: 289.375
CH$SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C1=CC=CC=C1
CH$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: INCHIKEY RKUNBYITZUJHSG-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.597383
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 290.1750701

PK$SPLASH: splash10-00dl-5910000000-c5aeb6994105e791161a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  67.05603 16.0 16
  68.05069 6.0 6
  70.06487 7.0 7
  77.0393 27.0 27
  82.06675 23.0 23
  83.07159 15.0 15
  91.05505 93.0 93
  92.05819 9.0 9
  93.07044 468.0 468
  94.07324 51.0 51
  95.07542 9.0 9
  95.08681 50.0 50
  96.08103 24.0 24
  97.08881 7.0 7
  98.09317 5.0 5
  103.05421 20.0 20
  121.06645 41.0 41
  122.09601 8.0 8
  124.11278 1000.0 999
  124.1435 9.0 9
  125.11697 129.0 129
  126.11939 6.0 6
  140.10767 8.0 8
  142.12346 48.0 48
  260.1683 11.0 11
  290.17529 133.0 133
//