ACCESSION: MSBNK-RIKEN-PR301324
RECORD_TITLE: Ethylbeta-carboline; 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$NAME: Ethylbeta-carboline
CH$COMPOUND_CLASS: Harmala alkaloids
CH$FORMULA: C₁₃H₁₂N₂
CH$EXACT_MASS: 196.253
CH$SMILES: CCC1=NC=CC2=C1NC1=CC=CC=C21
CH$IUPAC: InChI=1S/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,15H,2H2,1H3
CH$LINK: INCHIKEY YTQRHYCHEIXUIU-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 4.007
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 197.1073248

PK$SPLASH: splash10-0ue9-0900000000-01bdca111eab7474a991
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  75.02357 16.0 16
  77.04166 23.0 23
  88.03288 19.0 19
  101.03812 18.0 18
  102.04126 17.0 17
  102.0451 44.0 44
  114.04083 18.0 18
  114.04964 41.0 41
  115.04376 24.0 24
  115.05029 72.0 72
  115.05976 123.0 123
  116.05099 16.0 16
  127.0555 189.0 189
  128.04784 78.0 78
  128.05421 109.0 109
  129.04933 32.0 32
  130.06604 32.0 32
  138.043 18.0 18
  140.04852 72.0 72
  141.06451 16.0 16
  143.05981 16.0 16
  143.86169 22.0 22
  153.06209 60.0 60
  154.06792 1000.0 999
  154.10083 20.0 20
  155.0592 71.0 71
  155.06961 132.0 132
  155.07588 150.0 150
  156.06834 16.0 16
  166.04285 14.0 14
  167.05177 24.0 24
  169.07965 16.0 16
  179.06297 14.0 14
  180.06563 35.0 35
  181.07697 570.0 569
  182.08279 401.0 401
  182.56227 16.0 16
  183.0661 23.0 23
  183.08191 32.0 32
  184.40408 15.0 15
  195.02356 14.0 14
  197.11151 19.0 19
//