ACCESSION: MSBNK-RIKEN-PR300465
RECORD_TITLE: Hyoscyamine; 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$NAME: Hyoscyamine
CH$COMPOUND_CLASS: Tropane alkaloids
CH$FORMULA: C₁₇H₂₃NO₃
CH$EXACT_MASS: 289.375
CH$SMILES: CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)C1=CC=CC=C1
CH$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/t13-,14+,15?,16-/m1/s1
CH$LINK: INCHIKEY RKUNBYITZUJHSG-VFSICIBPSA-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 3.589617
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$SPLASH: splash10-00dl-6910000000-23d374fffeb43a9de84c
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  67.05519 28.0 28
  70.06615 8.0 8
  77.0402 33.0 33
  79.05733 8.0 8
  82.0662 38.0 38
  83.07031 12.0 12
  83.0755 12.0 12
  91.05518 110.0 110
  92.05782 14.0 14
  93.07063 553.0 552
  94.0741 46.0 46
  95.07566 12.0 12
  95.08655 44.0 44
  96.08134 30.0 30
  98.09359 9.0 9
  98.0993 11.0 11
  103.05463 27.0 27
  121.06699 40.0 40
  122.09627 9.0 9
  124.11284 1000.0 999
  124.14462 14.0 14
  125.11754 132.0 132
  126.11584 7.0 7
  140.1089 16.0 16
  142.12276 61.0 61
  143.12813 7.0 7
  214.15152 5.0 5
  260.16721 8.0 8
  290.177 170.0 170
//