ACCESSION: MSBNK-RIKEN-PR301202
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$SPLASH: splash10-001i-0249000000-5a6825b6b0eca0ad8454
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  123.04128 5.0 5
  130.02719 5.0 5
  149.05377 6.0 6
  149.06183 22.0 22
  159.06424 6.0 6
  165.06731 7.0 7
  166.1947 7.0 7
  174.05084 6.0 6
  176.05666 7.0 7
  176.0699 7.0 7
  177.07024 5.0 5
  180.04762 8.0 8
  181.05255 5.0 5
  189.07069 6.0 6
  189.08772 12.0 12
  190.05229 5.0 5
  190.08536 244.0 244
  191.07796 12.0 12
  191.09167 23.0 23
  191.10178 5.0 5
  193.0641 10.0 10
  194.07172 10.0 10
  205.06296 5.0 5
  206.07448 15.0 15
  206.07968 6.0 6
  209.07991 14.0 14
  209.10066 5.0 5
  215.74918 5.0 5
  222.06412 23.0 23
  223.07634 7.0 7
  224.08023 11.0 11
  233.04918 5.0 5
  233.30568 6.0 6
  234.04164 6.0 6
  234.08243 15.0 15
  235.07085 6.0 6
  237.09642 11.0 11
  240.11253 5.0 5
  245.05493 5.0 5
  247.07846 13.0 13
  248.05743 7.0 7
  248.08997 10.0 10
  249.04616 10.0 10
  250.04449 14.0 14
  250.05887 25.0 25
  250.07027 14.0 14
  251.05946 12.0 12
  251.07027 12.0 12
  251.8299 8.0 8
  261.04352 10.0 10
  263.06796 17.0 17
  264.08035 5.0 5
  265.04492 12.0 12
  265.08466 52.0 52
  265.10104 6.0 6
  266.09811 18.0 18
  269.19043 5.0 5
  276.06689 6.0 6
  277.04663 16.0 16
  277.07971 6.0 6
  278.05402 11.0 11
  279.06964 16.0 16
  280.0585 6.0 6
  280.07428 14.0 14
  280.0892 6.0 6
  281.07684 23.0 23
  281.08981 5.0 5
  282.0643 8.0 8
  282.08621 11.0 11
  285.06433 6.0 6
  291.06781 5.0 5
  292.06198 14.0 14
  292.07086 30.0 30
  292.08755 11.0 11
  293.04846 10.0 10
  293.08163 86.0 86
  293.09244 36.0 36
  294.06903 5.0 5
  294.09146 28.0 28
  294.1066 6.0 6
  294.50504 5.0 5
  295.08157 14.0 14
  295.09659 47.0 47
  296.10452 19.0 19
  297.10199 5.0 5
  297.11472 10.0 10
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  304.06909 10.0 10
  304.08414 6.0 6
  305.04898 8.0 8
  307.05054 5.0 5
  307.06381 9.0 9
  308.06058 16.0 16
  308.07687 6.0 6
  310.12814 10.0 10
  311.08163 9.0 9
  319.09204 6.0 6
  320.06705 18.0 18
  322.07227 6.0 6
  322.09027 12.0 12
  323.04617 17.0 17
  323.06757 14.0 14
  323.09244 251.0 251
  323.57806 6.0 6
  324.09036 67.0 67
  324.1026 27.0 27
  325.09348 15.0 15
  335.09247 37.0 37
  336.11798 5.0 5
  337.10562 8.0 8
  341.08722 7.0 7
  341.11624 9.0 9
  348.12848 9.0 9
  351.11322 7.0 7
  354.10605 6.0 6
  366.12335 19.0 19
  384.09525 6.0 6
  384.14551 1000.0 999
//