ACCESSION: MSBNK-RIKEN-PR301615
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$SPLASH: splash10-0zpi-1900000000-b00df2aa493b104f39ca
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  77.03969 1000.0 999
  78.04299 100.0 100
  78.04893 74.0 74
  101.04446 164.0 164
  102.04672 398.0 398
  103.04094 82.0 82
  103.05651 751.0 750
  103.06239 186.0 186
  104.05634 78.0 78
  113.04047 86.0 86
  113.04511 82.0 82
  114.05141 78.0 78
  115.05286 63.0 63
  116.05588 71.0 71
  127.04891 89.0 89
  127.05932 104.0 104
  128.02884 74.0 74
  128.04494 74.0 74
  128.05649 89.0 89
  129.04286 134.0 134
  129.05406 89.0 89
  130.06224 264.0 264
  130.06854 82.0 82
  131.03981 104.0 104
  131.05006 546.0 545
  131.05788 190.0 190
  132.07214 86.0 86
  140.04559 67.0 67
  141.07228 145.0 145
  143.06316 100.0 100
  143.07224 112.0 112
  144.08073 67.0 67
  145.08635 145.0 145
  153.03999 93.0 93
  154.06703 152.0 152
  155.05295 74.0 74
  155.0621 383.0 383
  156.04449 100.0 100
  156.06981 312.0 312
  157.05762 67.0 67
  157.07382 78.0 78
  169.07999 279.0 279
  169.08975 216.0 216
  170.08011 294.0 294
  170.94746 182.0 182
  171.09164 323.0 323
  172.08936 74.0 74
  179.05983 82.0 82
  182.05026 71.0 71
  184.05183 71.0 71
  184.06886 115.0 115
  185.05522 93.0 93
  197.06767 74.0 74
  198.07817 86.0 86
  199.09079 82.0 82
//