ACCESSION: MSBNK-RIKEN-PR301131
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$SPLASH: splash10-00kf-0912000000-a95fb7417585119b5bae
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  105.06936 16.0 16
  119.08667 6.0 6
  121.06612 6.0 6
  133.06502 26.0 26
  134.07208 12.0 12
  135.04294 10.0 10
  135.08022 20.0 20
  136.05214 51.0 51
  138.0663 8.0 8
  138.07275 5.0 5
  147.08029 16.0 16
  148.07376 14.0 14
  148.08249 5.0 5
  150.06776 157.0 157
  151.07457 121.0 121
  152.07829 13.0 13
  159.07048 6.0 6
  164.0833 46.0 46
  165.09065 576.0 575
  166.09428 78.0 78
  167.10126 8.0 8
  176.07001 28.0 28
  177.07782 50.0 50
  177.09148 8.0 8
  179.10535 75.0 75
  180.11131 12.0 12
  189.08972 8.0 8
  190.08635 61.0 61
  191.09155 14.0 14
  192.06898 5.0 5
  192.10178 1000.0 999
  192.14125 16.0 16
  193.1049 139.0 139
  194.10896 9.0 9
  203.10841 10.0 10
  204.10194 48.0 48
  205.10895 103.0 103
  206.11617 59.0 59
  207.12257 7.0 7
  218.11778 42.0 42
  219.12126 14.0 14
  293.10919 5.0 5
  295.13412 6.0 6
  307.13269 16.0 16
  308.12036 5.0 5
  308.13251 11.0 11
  308.14569 6.0 6
  309.13254 6.0 6
  312.1608 8.0 8
  322.14496 58.0 58
  323.12967 14.0 14
  323.1463 21.0 21
  324.13058 7.0 7
  324.15558 11.0 11
  325.12726 6.0 6
  325.16238 15.0 15
  326.15527 6.0 6
  326.17612 26.0 26
  327.1832 6.0 6
  338.14545 5.0 5
  338.16385 12.0 12
  338.17581 6.0 6
  340.1525 33.0 33
  341.15735 14.0 14
  352.14844 5.0 5
  354.16824 102.0 102
  355.1745 60.0 60
  356.18179 7.0 7
  370.20001 248.0 248
//