ACCESSION: MSBNK-RIKEN-PR300827
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$SPLASH: splash10-000l-0920000000-78ef80097cfb24cb69fb
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  115.0531 14.0 14
  141.06602 7.0 7
  150.05608 10.0 10
  151.05481 16.0 16
  152.05992 59.0 59
  152.06778 12.0 12
  153.0616 7.0 7
  163.05641 9.0 9
  163.07024 6.0 6
  164.0526 6.0 6
  164.06044 21.0 21
  165.04987 8.0 8
  165.06905 281.0 281
  166.07043 31.0 31
  166.07907 20.0 20
  167.08553 5.0 5
  175.05302 6.0 6
  176.05542 11.0 11
  176.06607 17.0 17
  177.06689 16.0 16
  177.07587 31.0 31
  178.07832 225.0 225
  179.07228 11.0 11
  179.08423 53.0 53
  188.05644 6.0 6
  188.06482 13.0 13
  189.07126 1000.0 999
  190.07164 262.0 262
  190.07961 342.0 342
  191.08595 256.0 256
  192.08458 27.0 27
  192.10069 16.0 16
  193.09451 8.0 8
  200.06071 132.0 132
  200.07204 38.0 38
  201.06934 180.0 180
  202.07625 157.0 157
  202.08536 47.0 47
  202.09767 10.0 10
  203.07431 9.0 9
  203.08185 19.0 19
  203.09116 13.0 13
  205.06483 6.0 6
  218.07056 9.0 9
  218.08116 13.0 13
  219.07903 6.0 6
  222.05405 7.0 7
  231.08246 14.0 14
  280.14041 8.0 8
//