ACCESSION: MSBNK-RIKEN-PR301599
RECORD_TITLE: Harmol; 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$NAME: Harmol
CH$COMPOUND_CLASS: Harmala alkaloids
CH$FORMULA: C₁₂H₁₀N₂O
CH$EXACT_MASS: 198.225
CH$SMILES: CC1=C2NC3=C(C=CC(O)=C3)C2=CC=N1
CH$IUPAC: InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3
CH$LINK: INCHIKEY SATMZMMKDDTOSQ-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 3.1771
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 199.0865894

PK$SPLASH: splash10-0ue9-0900000000-776e53f6b69bb944e6ca
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  75.02525 66.0 66
  77.03833 139.0 139
  78.04684 66.0 66
  88.03725 61.0 61
  89.03713 78.0 78
  102.04347 49.0 49
  102.04944 58.0 58
  103.02087 66.0 66
  103.05304 1000.0 999
  103.05775 347.0 347
  104.06062 95.0 95
  105.03233 84.0 84
  114.02744 61.0 61
  115.04832 49.0 49
  115.05708 58.0 58
  127.06326 78.0 78
  128.05637 118.0 118
  129.05284 58.0 58
  130.06342 188.0 188
  131.04561 168.0 168
  131.05121 205.0 205
  131.07159 69.0 69
  132.04507 116.0 116
  140.05327 90.0 90
  141.05789 113.0 113
  143.07211 130.0 130
  144.04552 55.0 55
  152.05435 49.0 49
  154.04167 49.0 49
  154.06946 66.0 66
  155.05667 55.0 55
  156.04436 55.0 55
  156.05737 95.0 95
  156.06894 116.0 116
  157.02843 75.0 75
  157.05307 55.0 55
  158.06422 61.0 61
  165.04785 87.0 87
  168.06114 64.0 64
  169.07671 52.0 52
  170.05656 130.0 130
  170.06696 162.0 162
  170.08678 358.0 358
  171.0668 49.0 49
  171.08563 72.0 72
  171.09871 58.0 58
  183.05725 162.0 162
  184.06599 269.0 269
  198.07698 69.0 69
  199.08171 116.0 116
//