ACCESSION: MSBNK-RIKEN-PR300888
RECORD_TITLE: Cinchonine; 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$NAME: Cinchonine
CH$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-QAMTZSDWSA-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 3.091267
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$SPLASH: splash10-0159-1900000000-33d4cb82802227b0272e
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  65.0432 183.0 183
  77.03505 287.0 287
  79.04923 146.0 146
  79.05589 195.0 195
  81.07406 110.0 110
  82.06414 299.0 299
  91.04307 110.0 110
  115.04556 152.0 152
  115.05337 1000.0 999
  116.04501 152.0 152
  120.07928 146.0 146
  127.05591 305.0 305
  127.06269 134.0 134
  128.05411 262.0 262
  128.06935 122.0 122
  130.05795 116.0 116
  130.06526 591.0 590
  131.06805 262.0 262
  139.05257 116.0 116
  142.06471 250.0 250
  144.08406 232.0 232
  154.06813 122.0 122
  156.08569 128.0 128
  158.04686 116.0 116
  158.06233 134.0 134
  159.06708 183.0 183
  166.06451 665.0 664
  167.05193 274.0 274
  167.0704 274.0 274
  167.07539 122.0 122
  172.07901 165.0 165
  180.08066 579.0 578
  181.0764 116.0 116
  181.0872 104.0 104
  184.08638 183.0 183
  193.07796 128.0 128
  195.09973 104.0 104
  207.07054 122.0 122
  219.09222 165.0 165
  221.11165 110.0 110
//