ACCESSION: MSBNK-RIKEN-PR301627
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$SPLASH: splash10-007k-0900000000-553473768789e6928239
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  77.03919 13.0 13
  90.04174 8.0 8
  101.03687 8.0 8
  103.05468 202.0 202
  104.05595 17.0 17
  113.04375 8.0 8
  117.05976 6.0 6
  127.05387 29.0 29
  128.04872 12.0 12
  128.05704 19.0 19
  129.05263 8.0 8
  129.06183 14.0 14
  130.0378 5.0 5
  130.05165 8.0 8
  130.06691 94.0 94
  131.02435 5.0 5
  131.04898 674.0 673
  131.07201 20.0 20
  132.05177 73.0 73
  133.06024 7.0 7
  140.04948 24.0 24
  141.05618 28.0 28
  141.42088 6.0 6
  142.0473 6.0 6
  142.06627 27.0 27
  143.06708 20.0 20
  143.07489 14.0 14
  144.06026 6.0 6
  144.07115 6.0 6
  144.08006 27.0 27
  144.09012 18.0 18
  145.08481 6.0 6
  154.05402 7.0 7
  154.0643 10.0 10
  155.04054 7.0 7
  155.06076 73.0 73
  155.0759 5.0 5
  156.05173 22.0 22
  156.06554 87.0 87
  156.07431 41.0 41
  157.04646 5.0 5
  157.05481 27.0 27
  157.07124 11.0 11
  158.05861 110.0 110
  159.05965 8.0 8
  168.0657 5.0 5
  169.07133 46.0 46
  169.08044 25.0 25
  170.05505 26.0 26
  170.06346 17.0 17
  170.08266 222.0 222
  170.12976 6.0 6
  171.05544 13.0 13
  171.06946 46.0 46
  171.09203 740.0 739
  172.06908 12.0 12
  172.08937 69.0 69
  172.09872 42.0 42
  173.09424 10.0 10
  173.10201 6.0 6
  179.06015 24.0 24
  180.07333 5.0 5
  181.04836 6.0 6
  181.07172 60.0 60
  181.08717 10.0 10
  182.06879 13.0 13
  182.08635 16.0 16
  183.05931 6.0 6
  183.0704 17.0 17
  184.06282 243.0 243
  185.0464 5.0 5
  185.05878 10.0 10
  185.06784 32.0 32
  186.07356 6.0 6
  190.79066 6.0 6
  197.06894 33.0 33
  197.07581 18.0 18
  198.06804 33.0 33
  198.0786 95.0 95
  199.05244 7.0 7
  199.06544 23.0 23
  199.08725 1000.0 999
//