ACCESSION: MSBNK-RIKEN-PR301217
RECORD_TITLE: (-)-B-Hydrastine; 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$NAME: (-)-B-Hydrastine
CH$COMPOUND_CLASS: Phthalide isoquinolines
CH$FORMULA: C₂₁H₂₁NO₆
CH$EXACT_MASS: 383.4
CH$SMILES: COC1=C(OC)C2=C(C=C1)[C@H](OC2=O)[C@@H]1N(C)CCC2=CC3=C(OCO3)C=C12
CH$IUPAC: InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1
CH$LINK: INCHIKEY JZUTXVTYJDCMDU-MOPGFXCFSA-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 4.211233
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 384.1441639

PK$SPLASH: splash10-001i-0129000000-a933ddfae1a35faca4c4
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  149.06059 12.0 12
  159.03795 5.0 5
  160.05118 5.0 5
  165.05241 7.0 7
  167.44197 9.0 9
  176.07156 5.0 5
  177.07675 8.0 8
  189.07559 14.0 14
  190.08684 201.0 201
  191.07713 7.0 7
  191.09537 26.0 26
  192.09268 7.0 7
  219.08751 6.0 6
  221.058 11.0 11
  222.06857 15.0 15
  223.0697 7.0 7
  232.05389 7.0 7
  235.06845 6.0 6
  237.08842 5.0 5
  249.05045 8.0 8
  249.06599 6.0 6
  250.02275 5.0 5
  250.05759 15.0 15
  250.07382 18.0 18
  260.06039 6.0 6
  263.06186 7.0 7
  265.08698 53.0 53
  266.0799 13.0 13
  266.09384 13.0 13
  267.08908 8.0 8
  267.10187 5.0 5
  275.08203 6.0 6
  277.07751 13.0 13
  278.05585 17.0 17
  279.05872 5.0 5
  279.07281 7.0 7
  280.07651 16.0 16
  282.08554 8.0 8
  290.05399 8.0 8
  291.05899 9.0 9
  292.05774 9.0 9
  292.0705 12.0 12
  292.08762 6.0 6
  293.07819 118.0 118
  294.08694 19.0 19
  295.09406 45.0 45
  296.10107 6.0 6
  297.10623 6.0 6
  297.11887 6.0 6
  302.06815 8.0 8
  304.04932 5.0 5
  304.06506 7.0 7
  305.08127 12.0 12
  307.06168 8.0 8
  307.09601 8.0 8
  308.064 28.0 28
  320.07068 13.0 13
  322.06937 6.0 6
  322.07849 10.0 10
  322.11722 8.0 8
  323.04428 9.0 9
  323.0546 9.0 9
  323.09052 271.0 271
  324.09509 73.0 73
  325.08701 11.0 11
  325.10263 10.0 10
  335.08762 63.0 63
  337.09415 6.0 6
  341.10825 6.0 6
  366.13544 6.0 6
  367.13354 6.0 6
  384.08966 14.0 14
  384.142 1000.0 999
//