MassBank Record: MSBNK-RIKEN-PR300822
ACCESSION: MSBNK-RIKEN-PR300822
RECORD_TITLE: Remerine; 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$NAME: Remerine
CH$COMPOUND_CLASS: Aporphines
CH$FORMULA: C18H17NO2
CH$EXACT_MASS: 279.339
CH$SMILES: CN1CCC2=CC3=C(OCO3)C3=C2C1CC1=CC=CC=C31
CH$IUPAC: InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
CH$LINK: INCHIKEY
JCTYWRARKVGOBK-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.893517
AC$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$FOCUSED_ION: PRECURSOR_M/Z 280.1332052
PK$SPLASH: splash10-0006-0980000000-7a93228d13a389537a34
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
165.0679 21.0 21
165.07738 5.0 5
177.06882 6.0 6
178.07756 86.0 86
179.07452 12.0 12
179.08537 58.0 58
189.07172 49.0 49
190.07758 165.0 165
191.05803 5.0 5
191.08575 1000.0 999
192.08983 155.0 155
193.06392 8.0 8
193.10031 56.0 56
201.06998 258.0 258
202.07474 123.0 123
203.0849 121.0 121
203.10371 5.0 5
204.08476 7.0 7
204.09315 24.0 24
206.07259 7.0 7
207.07539 15.0 15
207.08737 19.0 19
208.08087 6.0 6
218.07162 15.0 15
219.08101 347.0 347
220.08241 39.0 39
220.09003 21.0 21
221.06403 10.0 10
221.09019 30.0 30
222.06799 8.0 8
231.07411 14.0 14
231.08646 10.0 10
232.08743 9.0 9
247.07689 8.0 8
249.09146 327.0 327
250.09546 72.0 72
//