ACCESSION: MSBNK-RIKEN-PR301115
RECORD_TITLE: (+)-Corydaline; 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$NAME: (+)-Corydaline
CH$COMPOUND_CLASS: Protoberberine alkaloids and derivatives
CH$FORMULA: C₂₂H₂₇NO₄
CH$EXACT_MASS: 369.461
CH$SMILES: COC1=C(OC)C=C2[C@H]3[C@@H](C)C4=C(CN3CCC2=C1)C(OC)=C(OC)C=C4
CH$IUPAC: InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1
CH$LINK: INCHIKEY VRSRXLJTYQVOHC-YEJXKQKISA-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 4.8644
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 370.2012848

PK$SPLASH: splash10-00kf-0912000000-984a1a63722a26115194
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  105.07161 25.0 25
  133.06494 28.0 28
  134.07222 12.0 12
  135.04182 6.0 6
  135.08153 16.0 16
  136.05142 55.0 55
  137.05812 6.0 6
  147.07841 16.0 16
  148.08623 8.0 8
  150.06705 149.0 149
  151.07504 114.0 114
  152.07883 13.0 13
  164.08316 45.0 45
  165.09099 572.0 571
  166.09453 72.0 72
  167.10094 6.0 6
  172.08641 7.0 7
  176.07152 23.0 23
  177.07823 59.0 59
  177.09286 7.0 7
  178.08302 9.0 9
  179.10774 78.0 78
  180.11009 16.0 16
  188.08105 7.0 7
  188.10777 7.0 7
  189.08122 17.0 17
  190.08662 62.0 62
  191.09123 13.0 13
  192.10175 1000.0 999
  192.1412 14.0 14
  193.10606 137.0 137
  194.10722 12.0 12
  203.09642 8.0 8
  203.1093 8.0 8
  204.10127 54.0 54
  205.10895 113.0 113
  206.11575 55.0 55
  207.11481 6.0 6
  218.11786 30.0 30
  218.12627 8.0 8
  219.12283 13.0 13
  293.11829 6.0 6
  294.12149 5.0 5
  307.13669 7.0 7
  308.13284 18.0 18
  309.1423 5.0 5
  311.12769 6.0 6
  312.16403 14.0 14
  322.14642 63.0 63
  323.13022 18.0 18
  323.14609 16.0 16
  324.13419 9.0 9
  324.15689 10.0 10
  325.14026 8.0 8
  325.1702 9.0 9
  326.16986 14.0 14
  326.1828 11.0 11
  336.15527 6.0 6
  338.17749 15.0 15
  340.15198 45.0 45
  341.15366 10.0 10
  354.16858 113.0 113
  355.16617 27.0 27
  355.18106 39.0 39
  356.17715 10.0 10
  368.19031 7.0 7
  370.20071 253.0 253
//