MassBank Record: MSBNK-RIKEN-PR300119
ACCESSION: MSBNK-RIKEN-PR300119
RECORD_TITLE: Koumine; 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$NAME: Koumine
CH$COMPOUND_CLASS: 3-alkylindoles
CH$FORMULA: C20H22N2O
CH$EXACT_MASS: 306.409
CH$SMILES: CN1C[C@@]2(C=C)[C@@H]3C[C@@H]4OC[C@@H]3[C@@H]1C[C@]21C4=NC2=CC=CC=C12
CH$IUPAC: InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20-/m0/s1
CH$LINK: INCHIKEY
VTLYEMHGPMGUOT-XMHJOAAQSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.584467
AC$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$FOCUSED_ION: PRECURSOR_M/Z 307.1804898
PK$SPLASH: splash10-0a4i-0019000000-394098c81110e28567fd
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
167.07034 7.0 7
168.08087 10.0 10
176.10815 11.0 11
180.07286 5.0 5
180.08229 13.0 13
181.08817 16.0 16
194.09819 9.0 9
196.07608 9.0 9
197.08551 8.0 8
204.08206 15.0 15
205.08499 12.0 12
206.09477 8.0 8
217.08894 11.0 11
218.09758 9.0 9
219.10434 5.0 5
220.11465 26.0 26
230.0981 5.0 5
231.10735 5.0 5
238.12175 20.0 20
246.12427 9.0 9
277.1676 5.0 5
307.12231 7.0 7
307.18118 1000.0 999
307.23236 28.0 28
//