ACCESSION: MSBNK-RIKEN-PR300577
RECORD_TITLE: Harmalol; 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$NAME: Harmalol
CH$COMPOUND_CLASS: Harmala alkaloids
CH$FORMULA: C₁₂H₁₂N₂O
CH$EXACT_MASS: 200.241
CH$SMILES: CC1=C2NC3=CC(=O)C=CC3=C2CCN1
CH$IUPAC: InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3
CH$LINK: INCHIKEY CRQDWQWZCNKKAC-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 3.0593
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 201.1022395

PK$SPLASH: splash10-014r-1900000000-76d99ef9f4cc84b299a5
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  77.03952 155.0 155
  89.04021 435.0 435
  91.05448 143.0 143
  91.06085 130.0 130
  103.05351 137.0 137
  104.05469 224.0 224
  105.06807 255.0 255
  114.05043 155.0 155
  115.05165 752.0 751
  117.05763 1000.0 999
  119.0464 143.0 143
  128.05933 112.0 112
  128.06485 360.0 360
  131.04953 106.0 106
  131.06606 174.0 174
  131.07956 255.0 255
  132.0777 155.0 155
  133.05305 130.0 130
  140.04402 130.0 130
  140.05139 168.0 168
  141.05385 112.0 112
  142.06287 174.0 174
  143.07317 168.0 168
  144.04053 186.0 186
  146.08801 174.0 174
  154.05815 155.0 155
  156.07544 155.0 155
  159.04195 124.0 124
  159.06795 261.0 261
  160.06955 273.0 273
  160.08138 143.0 143
  161.08482 137.0 137
  164.05014 112.0 112
  169.06934 211.0 211
  170.09525 174.0 174
  171.09634 186.0 186
  185.06456 478.0 478
  185.07285 143.0 143
//