ACCESSION: MSBNK-RIKEN-PR301348
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$SPLASH: splash10-0ue9-0900000000-45c3e0b8fe0318bdb170
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  78.04251 20.0 20
  94.6926 16.0 16
  101.0388 16.0 16
  105.05055 21.0 21
  114.04688 75.0 75
  115.03346 22.0 22
  115.05286 310.0 310
  116.05632 21.0 21
  116.06261 16.0 16
  117.0504 13.0 13
  117.0566 27.0 27
  127.04505 32.0 32
  127.05672 157.0 157
  127.06541 29.0 29
  128.05103 114.0 114
  128.05759 60.0 60
  129.05202 22.0 22
  129.06821 24.0 24
  130.06668 31.0 31
  130.07442 17.0 17
  130.75671 17.0 17
  140.03551 30.0 30
  140.04971 73.0 73
  141.05846 52.0 52
  142.06084 16.0 16
  145.07098 25.0 25
  153.05539 16.0 16
  153.06558 15.0 15
  154.06537 1000.0 999
  154.07278 218.0 218
  154.33458 20.0 20
  155.05855 26.0 26
  155.06734 151.0 151
  155.08029 96.0 96
  163.00217 22.0 22
  167.06277 17.0 17
  169.07072 19.0 19
  169.08147 29.0 29
  179.06973 35.0 35
  180.06758 45.0 45
  181.05623 18.0 18
  181.0726 276.0 276
  181.07962 201.0 201
  181.49619 20.0 20
  182.06541 32.0 32
  182.08197 425.0 425
  182.08879 217.0 217
  183.08633 19.0 19
  183.09308 20.0 20
  184.09587 22.0 22
  194.08781 31.0 31
  197.10924 63.0 63
//