ACCESSION: MSBNK-RIKEN-PR301611
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$SPLASH: splash10-007k-0900000000-aea300046aacb587db2b
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  77.03756 28.0 28
  90.04053 6.0 6
  102.04581 10.0 10
  103.04126 9.0 9
  103.05457 175.0 175
  104.05302 15.0 15
  104.06132 14.0 14
  115.05687 10.0 10
  117.03365 6.0 6
  117.07305 10.0 10
  127.04991 38.0 38
  127.06207 21.0 21
  128.04732 36.0 36
  129.05511 8.0 8
  129.06343 26.0 26
  130.05151 9.0 9
  130.0658 88.0 88
  131.0502 526.0 525
  132.05165 53.0 53
  132.06264 8.0 8
  133.05777 5.0 5
  140.05046 39.0 39
  141.05907 9.0 9
  142.04886 5.0 5
  142.06883 16.0 16
  143.0564 6.0 6
  143.0661 19.0 19
  143.0743 7.0 7
  143.5477 6.0 6
  144.08385 43.0 43
  145.06775 5.0 5
  145.07379 12.0 12
  146.07719 9.0 9
  153.04095 6.0 6
  153.04822 6.0 6
  154.06496 32.0 32
  154.07127 18.0 18
  155.06047 57.0 57
  155.07028 21.0 21
  156.04112 16.0 16
  156.06775 171.0 171
  157.05025 26.0 26
  157.05569 14.0 14
  157.06631 8.0 8
  157.07632 8.0 8
  158.04601 7.0 7
  158.06119 68.0 68
  159.06718 9.0 9
  169.07695 48.0 48
  169.08502 19.0 19
  170.06133 28.0 28
  170.08487 211.0 211
  171.05981 26.0 26
  171.09148 814.0 813
  172.07744 18.0 18
  172.09013 43.0 43
  172.10056 38.0 38
  173.08672 8.0 8
  179.05814 9.0 9
  179.06676 8.0 8
  180.06972 15.0 15
  181.07889 73.0 73
  182.05559 6.0 6
  182.06493 14.0 14
  182.07872 20.0 20
  183.04672 12.0 12
  183.05267 24.0 24
  184.05087 18.0 18
  184.06425 203.0 203
  185.06442 18.0 18
  197.07034 16.0 16
  198.06859 35.0 35
  198.07976 152.0 152
  199.0533 11.0 11
  199.06558 24.0 24
  199.0874 1000.0 999
//