ACCESSION: MSBNK-RIKEN-PR300453
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$SPLASH: splash10-0006-9400000000-e5179cb2671c46f7e8d2
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  54.26374 16.0 16
  56.04886 9.0 9
  57.0573 21.0 21
  58.06671 7.0 7
  65.02864 8.0 8
  65.03728 19.0 19
  67.05434 228.0 228
  68.05032 93.0 93
  69.0538 27.0 27
  69.66004 7.0 7
  70.04357 7.0 7
  70.06544 21.0 21
  76.93178 7.0 7
  77.03886 633.0 632
  77.09911 9.0 9
  78.04176 35.0 35
  78.05089 14.0 14
  79.05344 27.0 27
  79.05813 59.0 59
  80.05099 11.0 11
  80.05886 10.0 10
  80.92969 10.0 10
  81.07258 14.0 14
  82.06583 122.0 122
  83.04487 17.0 17
  83.05936 13.0 13
  83.07379 75.0 75
  83.08311 9.0 9
  84.07446 10.0 10
  86.0583 9.0 9
  86.06278 18.0 18
  88.99348 13.0 13
  91.03201 8.0 8
  91.03715 14.0 14
  91.05536 1000.0 999
  91.50451 7.0 7
  91.61089 7.0 7
  92.05364 15.0 15
  92.0592 17.0 17
  93.05538 17.0 17
  93.07098 986.0 985
  93.08548 7.0 7
  93.0994 7.0 7
  93.57989 6.0 6
  94.06152 7.0 7
  94.07058 42.0 42
  94.07744 85.0 85
  94.29788 7.0 7
  94.58204 11.0 11
  94.67355 6.0 6
  95.0737 38.0 38
  95.0856 73.0 73
  96.06645 17.0 17
  96.08224 94.0 94
  96.09243 10.0 10
  96.16968 10.0 10
  96.79388 6.0 6
  97.07983 9.0 9
  97.10223 9.0 9
  98.09571 67.0 67
  99.10443 15.0 15
  100.07883 19.0 19
  101.31115 7.0 7
  102.0472 10.0 10
  103.05417 832.0 831
  103.07704 7.0 7
  103.31469 7.0 7
  104.02249 7.0 7
  104.05849 123.0 123
  104.10586 6.0 6
  105.69448 6.0 6
  108.07983 17.0 17
  108.09026 42.0 42
  108.09753 15.0 15
  109.08301 22.0 22
  109.09035 73.0 73
  116.44943 11.0 11
  120.08205 17.0 17
  121.06113 45.0 45
  121.06914 31.0 31
  122.10104 11.0 11
  124.09069 11.0 11
  124.11336 302.0 302
  125.11166 12.0 12
  125.11661 27.0 27
  125.75542 6.0 6
  128.19707 8.0 8
  140.10756 46.0 46
  142.10342 9.0 9
  142.12137 159.0 159
  142.12805 79.0 79
  142.90256 9.0 9
  143.13092 27.0 27
  162.83176 9.0 9
  217.72786 11.0 11
  227.33981 7.0 7
//