MassBank Record: MSBNK-RIKEN-PR301115
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
//