ACCESSION: MSBNK-RIKEN-PR300807
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$SPLASH: splash10-000l-0910000000-58db24c853faed39708b
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  115.05396 13.0 13
  140.07162 8.0 8
  150.04588 9.0 9
  151.05684 25.0 25
  152.05756 20.0 20
  152.06526 50.0 50
  153.07047 16.0 16
  162.04913 5.0 5
  163.05569 14.0 14
  164.06194 29.0 29
  165.07079 271.0 271
  166.07001 26.0 26
  175.05748 19.0 19
  176.06873 17.0 17
  177.06961 56.0 56
  177.08253 7.0 7
  178.07883 226.0 226
  179.07982 52.0 52
  179.08907 37.0 37
  188.46317 6.0 6
  189.07152 1000.0 999
  190.05322 11.0 11
  190.077 542.0 541
  191.07671 78.0 78
  191.08524 203.0 203
  192.09012 73.0 73
  199.04854 5.0 5
  199.06071 6.0 6
  200.06255 131.0 131
  201.04849 6.0 6
  201.06973 153.0 153
  202.05121 13.0 13
  202.07776 175.0 175
  203.07037 7.0 7
  203.08249 41.0 41
  205.06837 5.0 5
  207.08006 9.0 9
  218.06554 11.0 11
  218.0818 14.0 14
  219.08354 6.0 6
  221.05887 13.0 13
  231.08372 12.0 12
  247.078 7.0 7
//