MassBank Record: MSBNK-RIKEN-PR300614
ACCESSION: MSBNK-RIKEN-PR300614
RECORD_TITLE: Evodiamine; 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$NAME: Evodiamine
CH$COMPOUND_CLASS: Beta carbolines
CH$FORMULA: C19H17N3O
CH$EXACT_MASS: 303.365
CH$SMILES: CN1[C@H]2N(CCC3=C2NC2=CC=CC=C32)C(=O)C2=CC=CC=C12
CH$IUPAC: InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
CH$LINK: INCHIKEY
TXDUTHBFYKGSAH-SFHVURJKSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.771133
AC$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$FOCUSED_ION: PRECURSOR_M/Z 304.1444386
PK$SPLASH: splash10-001i-0900000000-6cdd89851102a3d95156
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
77.04055 15.0 15
79.05602 30.0 30
91.05441 87.0 87
92.05555 14.0 14
105.05779 5.0 5
106.06561 210.0 210
107.04642 5.0 5
107.05209 6.0 6
107.07275 8.0 8
115.05555 5.0 5
116.04878 197.0 197
117.05133 18.0 18
117.05927 5.0 5
117.06948 15.0 15
118.06388 19.0 19
118.07032 13.0 13
120.08376 13.0 13
128.05135 10.0 10
131.07175 9.0 9
132.04439 31.0 31
134.03148 9.0 9
134.06039 1000.0 999
135.0634 112.0 112
136.06816 8.0 8
143.07082 11.0 11
144.0809 289.0 289
145.08409 16.0 16
145.09128 5.0 5
154.06363 43.0 43
155.06984 12.0 12
156.06839 5.0 5
161.07137 191.0 191
162.07246 13.0 13
162.0818 12.0 12
169.07678 22.0 22
171.07019 7.0 7
171.09206 461.0 461
172.09435 68.0 68
218.0986 5.0 5
232.09549 6.0 6
243.09381 6.0 6
262.11273 5.0 5
274.12906 5.0 5
286.08594 11.0 11
286.10199 19.0 19
287.07162 7.0 7
287.0936 22.0 22
287.11041 15.0 15
287.12164 5.0 5
288.11902 14.0 14
302.12274 16.0 16
304.14133 20.0 20
//