ACCESSION: MSBNK-RIKEN-PR300802
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$SPLASH: splash10-0006-0980000000-bbf9e9c56d4d4f372dbd
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  165.07109 33.0 33
  178.07945 98.0 98
  179.08534 70.0 70
  180.09138 15.0 15
  189.0697 48.0 48
  190.0787 164.0 164
  191.08688 1000.0 999
  192.09023 162.0 162
  193.06094 5.0 5
  193.08441 6.0 6
  193.10103 63.0 63
  194.10576 11.0 11
  201.07117 263.0 263
  202.07677 134.0 134
  203.08658 154.0 154
  204.08214 7.0 7
  204.0934 21.0 21
  205.07057 5.0 5
  206.07214 15.0 15
  207.08391 33.0 33
  208.0851 7.0 7
  218.07124 10.0 10
  218.08134 5.0 5
  219.06117 8.0 8
  219.08221 358.0 358
  220.08635 89.0 89
  221.08922 18.0 18
  221.099 14.0 14
  222.06955 9.0 9
  230.0757 6.0 6
  231.08325 18.0 18
  231.08951 7.0 7
  232.09117 14.0 14
  247.07784 7.0 7
  248.08391 6.0 6
  249.09262 343.0 343
  250.09756 59.0 59
  251.095 7.0 7
//