ACCESSION: MSBNK-RIKEN-PR301187
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$SPLASH: splash10-001i-0249000000-3482bdf8a926b560c330
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  147.04155 8.0 8
  149.05313 12.0 12
  149.06546 12.0 12
  166.05804 13.0 13
  175.07513 12.0 12
  176.05954 9.0 9
  176.07997 5.0 5
  177.07538 6.0 6
  178.03485 6.0 6
  188.07027 14.0 14
  189.07443 18.0 18
  189.96327 6.0 6
  190.08662 232.0 232
  191.0825 23.0 23
  191.08868 63.0 63
  193.04739 9.0 9
  199.54578 7.0 7
  206.06891 5.0 5
  206.08803 7.0 7
  207.08339 7.0 7
  209.72017 6.0 6
  217.05713 9.0 9
  218.07069 5.0 5
  219.09171 6.0 6
  220.04997 6.0 6
  222.06076 27.0 27
  223.07661 6.0 6
  231.05722 6.0 6
  234.0641 18.0 18
  234.59764 5.0 5
  235.06152 5.0 5
  235.07353 11.0 11
  236.08888 8.0 8
  239.0999 11.0 11
  247.06992 11.0 11
  249.03009 7.0 7
  249.05569 23.0 23
  249.09718 5.0 5
  250.05086 11.0 11
  250.07037 8.0 8
  251.06796 11.0 11
  251.0771 16.0 16
  252.07683 13.0 13
  253.06425 7.0 7
  256.02261 7.0 7
  260.04733 7.0 7
  261.02786 6.0 6
  261.03799 5.0 5
  262.05988 12.0 12
  264.08261 6.0 6
  265.08276 65.0 65
  265.10025 5.0 5
  266.05994 8.0 8
  266.08865 8.0 8
  267.10965 11.0 11
  275.07233 7.0 7
  277.09894 7.0 7
  278.0607 14.0 14
  278.09265 9.0 9
  279.0386 5.0 5
  279.05878 10.0 10
  279.0863 11.0 11
  279.81256 6.0 6
  280.06516 37.0 37
  280.07788 20.0 20
  281.06665 6.0 6
  282.08066 14.0 14
  291.06039 12.0 12
  291.07138 17.0 17
  291.09195 5.0 5
  292.07632 23.0 23
  293.03189 6.0 6
  293.06659 7.0 7
  293.08203 83.0 83
  294.07239 6.0 6
  294.09433 23.0 23
  294.2074 6.0 6
  295.09702 68.0 68
  295.16266 7.0 7
  296.10547 5.0 5
  304.06238 7.0 7
  305.08105 6.0 6
  307.05698 6.0 6
  308.07175 6.0 6
  310.10895 9.0 9
  311.09521 9.0 9
  313.10825 5.0 5
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  320.0723 23.0 23
  322.09595 9.0 9
  322.11771 5.0 5
  323.00534 8.0 8
  323.05112 6.0 6
  323.06204 6.0 6
  323.09238 281.0 281
  323.21326 6.0 6
  324.05096 9.0 9
  324.09003 104.0 104
  325.08252 7.0 7
  325.10327 6.0 6
  335.09097 22.0 22
  336.08167 5.0 5
  336.09702 6.0 6
  337.13306 6.0 6
  341.1015 6.0 6
  341.12772 10.0 10
  366.07257 7.0 7
  366.11755 7.0 7
  366.15656 5.0 5
  366.97952 5.0 5
  371.25256 5.0 5
  383.50928 5.0 5
  384.09042 7.0 7
  384.11349 17.0 17
  384.14279 1000.0 999
//