ACCESSION: MSBNK-RIKEN-PR301337
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$SPLASH: splash10-0ue9-0900000000-c09e8e0b7ecb8a787ae6
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  76.32111 14.0 14
  91.04835 15.0 15
  101.04207 16.0 16
  102.04244 16.0 16
  103.02917 25.0 25
  112.78504 17.0 17
  113.04005 15.0 15
  114.03719 23.0 23
  114.04742 124.0 124
  115.04306 14.0 14
  115.0567 216.0 216
  116.04883 14.0 14
  116.05824 17.0 17
  126.04541 15.0 15
  127.04704 54.0 54
  127.05579 164.0 164
  127.06683 15.0 15
  128.0444 35.0 35
  128.06044 69.0 69
  129.05118 57.0 57
  129.06302 34.0 34
  129.66226 21.0 21
  130.06215 15.0 15
  130.06911 18.0 18
  137.79066 23.0 23
  140.05045 78.0 78
  141.07582 16.0 16
  146.06345 14.0 14
  152.04242 21.0 21
  153.05211 16.0 16
  153.06239 21.0 21
  153.12077 29.0 29
  154.06557 1000.0 999
  155.06702 113.0 113
  155.07518 108.0 108
  155.75262 17.0 17
  156.07463 18.0 18
  167.05553 16.0 16
  169.07812 23.0 23
  179.06737 32.0 32
  180.05589 17.0 17
  181.01009 29.0 29
  181.06795 123.0 123
  181.08176 196.0 196
  182.08264 293.0 293
  182.09622 98.0 98
  183.09349 40.0 40
  195.0856 15.0 15
  197.10281 18.0 18
//