ACCESSION: MSBNK-RIKEN-PR301595
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$SPLASH: splash10-00ea-0900000000-693ba13295028810589c
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  77.03446 20.0 20
  77.04268 12.0 12
  80.04834 5.0 5
  92.04541 11.0 11
  96.76546 6.0 6
  102.04678 8.0 8
  102.94202 5.0 5
  103.05541 198.0 198
  104.04452 5.0 5
  104.05604 31.0 31
  106.04104 6.0 6
  115.05248 8.0 8
  117.06054 12.0 12
  117.07064 24.0 24
  118.08028 6.0 6
  127.04713 12.0 12
  127.05471 34.0 34
  127.05997 12.0 12
  128.04912 38.0 38
  129.05971 11.0 11
  130.05466 11.0 11
  130.06557 104.0 104
  131.04967 606.0 605
  131.06915 8.0 8
  132.04865 33.0 33
  132.05856 13.0 13
  132.06638 7.0 7
  140.05058 29.0 29
  141.05243 12.0 12
  142.06891 9.0 9
  143.05585 6.0 6
  143.06151 10.0 10
  143.06926 9.0 9
  143.07664 15.0 15
  144.06839 15.0 15
  144.08006 6.0 6
  144.08832 12.0 12
  145.06621 8.0 8
  154.06653 41.0 41
  154.07678 6.0 6
  155.05144 5.0 5
  155.06256 62.0 62
  156.04411 14.0 14
  156.05736 13.0 13
  156.07065 114.0 114
  157.04518 24.0 24
  157.05478 11.0 11
  157.07625 26.0 26
  158.04274 6.0 6
  158.06125 50.0 50
  158.0695 17.0 17
  159.05914 5.0 5
  159.07999 9.0 9
  159.7243 5.0 5
  159.98526 7.0 7
  166.05728 6.0 6
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  169.08139 56.0 56
  170.05679 9.0 9
  170.08456 314.0 314
  171.07272 31.0 31
  171.09152 715.0 714
  171.20549 5.0 5
  172.07944 48.0 48
  172.09367 46.0 46
  172.10234 44.0 44
  172.11349 13.0 13
  173.08505 7.0 7
  179.0567 10.0 10
  180.06471 13.0 13
  181.06094 9.0 9
  181.07137 41.0 41
  181.08157 20.0 20
  182.06339 13.0 13
  182.08652 45.0 45
  183.05556 38.0 38
  184.06273 214.0 214
  185.06197 18.0 18
  185.06982 25.0 25
  187.26416 5.0 5
  197.06636 16.0 16
  197.07523 20.0 20
  198.06313 17.0 17
  198.07787 73.0 73
  199.06114 11.0 11
  199.08757 1000.0 999
//