ACCESSION: MSBNK-RIKEN-PR301747
RECORD_TITLE: Homatropine; 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$NAME: Homatropine
CH$COMPOUND_CLASS: Tropane alkaloids
CH$FORMULA: C₁₆H₂₁NO₃
CH$EXACT_MASS: 275.348
CH$SMILES: CN1C2CCC1CC(C2)OC(=O)C(O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3
CH$LINK: INCHIKEY ZTVIKZXZYLEVOL-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 3.1538
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 276.15942

PK$SPLASH: splash10-006x-3900000000-08244854232728bb9bb1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  67.05587 20.0 20
  68.05015 8.0 8
  70.06431 7.0 7
  77.04114 25.0 25
  82.06583 17.0 17
  83.07508 19.0 19
  91.0471 13.0 13
  91.05556 78.0 78
  93.07048 534.0 533
  94.07516 51.0 51
  95.08501 26.0 26
  95.09115 17.0 17
  96.07952 15.0 15
  98.09703 38.0 38
  107.04912 18.0 18
  109.09042 6.0 6
  122.0967 6.0 6
  124.11304 1000.0 999
  125.11658 121.0 121
  142.10474 5.0 5
  142.12326 859.0 858
  143.1265 87.0 87
  276.16138 191.0 191
//