ACCESSION: MSBNK-RIKEN-PR301213
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$SPLASH: splash10-0fc3-0490000000-a32b5f403f0e73e39f5f
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  78.40963 128.0 128
  91.05235 53.0 53
  94.07004 59.0 59
  104.06052 78.0 78
  115.03551 97.0 97
  131.03996 62.0 62
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  132.07675 147.0 147
  132.97929 88.0 88
  135.03127 84.0 84
  136.07434 75.0 75
  146.1015 103.0 103
  152.0618 91.0 91
  159.04146 116.0 116
  160.07533 59.0 59
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  161.07838 153.0 153
  162.05157 78.0 78
  162.09122 56.0 56
  163.04785 75.0 75
  165.06732 306.0 306
  165.0744 266.0 266
  174.05315 72.0 72
  175.03937 84.0 84
  175.06305 56.0 56
  176.06169 600.0 599
  176.0737 181.0 181
  177.05376 78.0 78
  177.06216 103.0 103
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  179.04575 75.0 75
  179.07709 53.0 53
  179.09656 84.0 84
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  189.07487 62.0 62
  189.08322 62.0 62
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  190.08658 1000.0 999
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  192.0571 84.0 84
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  194.06062 53.0 53
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  351.29568 75.0 75
//