ACCESSION: MSBNK-RIKEN-PR301811
RECORD_TITLE: Cinchonidine; 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$NAME: Cinchonidine
CH$COMPOUND_CLASS: Cinchona alkaloids
CH$FORMULA: C₁₉H₂₂N₂O
CH$EXACT_MASS: 294.398
CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
CH$LINK: INCHIKEY KMPWYEUPVWOPIM-KODHJQJWSA-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 3.1463
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 295.1804898

PK$SPLASH: splash10-0002-0290000000-9e49c6a0f99334c602be
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  81.07053 10.0 10
  81.07536 11.0 11
  95.07693 7.0 7
  110.09669 17.0 17
  122.10004 7.0 7
  124.11003 8.0 8
  129.06229 8.0 8
  130.06572 39.0 39
  130.07188 11.0 11
  132.07869 7.0 7
  134.0981 7.0 7
  135.11235 6.0 6
  142.06419 20.0 20
  142.06963 8.0 8
  143.07295 21.0 21
  144.07875 6.0 6
  154.0704 14.0 14
  156.08112 24.0 24
  166.06044 7.0 7
  166.13609 6.0 6
  167.07123 6.0 6
  168.07817 20.0 20
  168.08916 8.0 8
  169.0864 14.0 14
  172.07814 6.0 6
  184.0778 10.0 10
  194.09433 5.0 5
  196.07494 5.0 5
  207.10515 6.0 6
  219.94591 6.0 6
  222.11517 5.0 5
  224.13864 6.0 6
  233.10362 7.0 7
  234.13148 13.0 13
  238.15175 5.0 5
  246.12636 6.0 6
  261.14273 9.0 9
  277.15173 8.0 8
  277.17453 51.0 51
  278.17905 10.0 10
  278.18695 6.0 6
  295.15231 6.0 6
  295.18152 1000.0 999
//