ACCESSION: MSBNK-RIKEN-PR300469
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$SPLASH: splash10-0006-9400000000-3800ca81a365e3ed6a34
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  53.0292 7.0 7
  57.05669 8.0 8
  61.95596 8.0 8
  63.02216 11.0 11
  65.03897 7.0 7
  65.04437 24.0 24
  66.04536 14.0 14
  67.04411 10.0 10
  67.05453 245.0 245
  67.29006 7.0 7
  68.05212 69.0 69
  68.05883 28.0 28
  68.50745 10.0 10
  68.65475 7.0 7
  69.06236 9.0 9
  69.07098 21.0 21
  70.06593 40.0 40
  73.28429 10.0 10
  76.99926 9.0 9
  77.02503 31.0 31
  77.04012 547.0 546
  78.04474 37.0 37
  78.11182 6.0 6
  79.02977 8.0 8
  79.04771 14.0 14
  79.05456 46.0 46
  80.04606 7.0 7
  81.05704 16.0 16
  82.06554 119.0 119
  83.05597 15.0 15
  83.06989 60.0 60
  83.07478 29.0 29
  83.08024 6.0 6
  84.07912 8.0 8
  84.08468 9.0 9
  86.05891 9.0 9
  89.28981 7.0 7
  91.05458 957.0 956
  92.05508 102.0 102
  92.06197 23.0 23
  92.18565 8.0 8
  92.84756 7.0 7
  93.0519 12.0 12
  93.05943 22.0 22
  93.07097 1000.0 999
  94.05912 7.0 7
  94.06621 56.0 56
  94.07236 72.0 72
  94.51134 7.0 7
  94.82775 10.0 10
  95.07282 22.0 22
  95.08298 80.0 80
  95.09139 21.0 21
  96.07424 19.0 19
  96.08188 43.0 43
  96.08849 14.0 14
  96.95467 8.0 8
  97.08015 8.0 8
  98.05858 16.0 16
  98.09702 72.0 72
  98.10475 21.0 21
  98.74089 8.0 8
  99.10632 17.0 17
  101.0407 10.0 10
  102.04759 10.0 10
  103.05454 832.0 831
  104.04709 9.0 9
  104.05629 103.0 103
  105.063 8.0 8
  105.07124 10.0 10
  107.0909 15.0 15
  108.05717 9.0 9
  108.08079 94.0 94
  109.08643 40.0 40
  109.09551 12.0 12
  110.09804 8.0 8
  111.07483 7.0 7
  115.04929 8.0 8
  121.06822 66.0 66
  122.10136 45.0 45
  123.0981 7.0 7
  124.10012 25.0 25
  124.11154 376.0 376
  124.19038 6.0 6
  125.11225 15.0 15
  129.75601 6.0 6
  140.10811 76.0 76
  142.12178 156.0 156
  143.12874 8.0 8
  143.96663 6.0 6
  195.6609 13.0 13
  279.28064 8.0 8
//