ACCESSION: MSBNK-RIKEN-PR300485
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$SPLASH: splash10-0006-9400000000-b608d17e4e4038ab4d44
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  55.05467 11.0 11
  57.06139 10.0 10
  57.2037 5.0 5
  58.68901 6.0 6
  60.53918 7.0 7
  61.61459 6.0 6
  65.03448 11.0 11
  65.03905 13.0 13
  65.44691 6.0 6
  65.60169 6.0 6
  67.05508 252.0 252
  67.40929 7.0 7
  68.05174 47.0 47
  68.05713 39.0 39
  68.35892 6.0 6
  69.05047 8.0 8
  69.07121 18.0 18
  70.06538 47.0 47
  77.03892 329.0 329
  78.04117 13.0 13
  78.04627 8.0 8
  78.0521 7.0 7
  79.05366 31.0 31
  79.0584 12.0 12
  79.41112 8.0 8
  80.03871 7.0 7
  80.0417 12.0 12
  80.05137 8.0 8
  80.85025 6.0 6
  81.05235 10.0 10
  81.0735 6.0 6
  82.06333 65.0 65
  82.06772 23.0 23
  83.06628 20.0 20
  83.07352 20.0 20
  83.08217 7.0 7
  83.56645 6.0 6
  86.06078 7.0 7
  90.04655 6.0 6
  91.02795 7.0 7
  91.05527 820.0 819
  91.08056 8.0 8
  92.05566 59.0 59
  92.0636 9.0 9
  92.0759 8.0 8
  92.91277 8.0 8
  93.05448 8.0 8
  93.07109 1000.0 999
  93.35468 6.0 6
  93.41354 6.0 6
  94.06416 61.0 61
  94.07295 68.0 68
  94.07838 17.0 17
  94.1566 7.0 7
  95.06886 32.0 32
  95.07593 56.0 56
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  96.08019 75.0 75
  96.08545 50.0 50
  97.08375 5.0 5
  97.08914 15.0 15
  97.53984 6.0 6
  98.09719 69.0 69
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  103.00056 10.0 10
  103.04172 21.0 21
  103.05504 697.0 696
  104.05538 64.0 64
  104.06075 21.0 21
  104.17867 5.0 5
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  107.07375 20.0 20
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  108.07587 17.0 17
  108.0812 60.0 60
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  110.08082 15.0 15
  110.0937 7.0 7
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  120.09278 5.0 5
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  121.06466 103.0 103
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  124.11256 393.0 393
  124.63545 5.0 5
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  129.18112 5.0 5
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  141.1151 6.0 6
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  144.1227 10.0 10
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  157.94597 9.0 9
  212.90251 5.0 5
  247.00887 8.0 8
  250.93037 8.0 8
  290.17365 136.0 136
  290.19046 16.0 16
//