ACCESSION: MSBNK-RIKEN-PR300812
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$SPLASH: splash10-000t-0290000000-b177f30f7d81e5596dea
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  165.06339 11.0 11
  165.07297 10.0 10
  178.07487 39.0 39
  178.08659 10.0 10
  179.08171 25.0 25
  179.09689 5.0 5
  189.06198 23.0 23
  189.07195 50.0 50
  190.07254 65.0 65
  190.0827 63.0 63
  191.08189 224.0 224
  191.09064 176.0 176
  192.08607 38.0 38
  192.09624 36.0 36
  193.09569 26.0 26
  193.11021 7.0 7
  194.10802 5.0 5
  201.07016 102.0 102
  202.0685 20.0 20
  202.08028 45.0 45
  203.08102 41.0 41
  203.0921 19.0 19
  207.07286 14.0 14
  207.08511 9.0 9
  208.08778 8.0 8
  218.07602 9.0 9
  219.08131 174.0 174
  220.06999 5.0 5
  220.0871 26.0 26
  221.09512 9.0 9
  221.10588 7.0 7
  231.08649 7.0 7
  237.09171 8.0 8
  248.07822 7.0 7
  249.09155 1000.0 999
  249.13509 21.0 21
  250.09552 183.0 183
  251.09622 23.0 23
  251.10878 7.0 7
  280.13339 705.0 704
  280.18063 16.0 16
//