ACCESSION: MSBNK-RIKEN-PR301099
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$SPLASH: splash10-00kf-0912000000-ba508afb0500765c70e0
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  105.06811 8.0 8
  105.07256 15.0 15
  119.08437 7.0 7
  121.06319 9.0 9
  133.06435 23.0 23
  134.06561 6.0 6
  134.07391 8.0 8
  135.04254 9.0 9
  135.08148 15.0 15
  136.05182 43.0 43
  137.0607 7.0 7
  138.06963 8.0 8
  147.08089 11.0 11
  148.07074 7.0 7
  148.08055 9.0 9
  150.06772 172.0 172
  151.05978 5.0 5
  151.07574 119.0 119
  152.07402 10.0 10
  159.07008 7.0 7
  164.08394 44.0 44
  165.09116 599.0 598
  166.09631 75.0 75
  167.0959 7.0 7
  176.07115 30.0 30
  177.08185 51.0 51
  178.07788 5.0 5
  179.10791 81.0 81
  180.11015 13.0 13
  188.10805 7.0 7
  189.08678 17.0 17
  190.08614 74.0 74
  191.09325 13.0 13
  192.10248 1000.0 999
  192.13933 8.0 8
  193.10489 124.0 124
  194.11041 10.0 10
  203.10759 13.0 13
  204.10265 62.0 62
  205.10962 103.0 103
  206.11607 54.0 54
  207.1176 9.0 9
  218.11908 35.0 35
  219.12602 10.0 10
  293.12509 11.0 11
  295.13766 6.0 6
  307.12708 8.0 8
  308.12793 8.0 8
  308.1459 8.0 8
  311.129 9.0 9
  312.15979 11.0 11
  322.14728 68.0 68
  323.1239 20.0 20
  323.15039 23.0 23
  324.13324 5.0 5
  324.14722 6.0 6
  324.16345 7.0 7
  325.13977 5.0 5
  325.16824 7.0 7
  326.16647 18.0 18
  326.1842 14.0 14
  327.18042 7.0 7
  336.16498 5.0 5
  338.15701 9.0 9
  338.17392 6.0 6
  339.18219 6.0 6
  340.14493 12.0 12
  340.15536 26.0 26
  341.16959 6.0 6
  354.16815 95.0 95
  355.17624 73.0 73
  356.17386 14.0 14
  368.17688 6.0 6
  370.20169 274.0 274
//