ACCESSION: MSBNK-RIKEN-PR300554
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$SPLASH: splash10-03di-0900000000-8a13aa6e4078fd3b7b7d
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  68.05116 112.0 112
  80.01497 7.0 7
  91.05278 27.0 27
  92.05676 6.0 6
  103.05301 7.0 7
  105.07108 19.0 19
  115.05365 108.0 108
  116.05566 37.0 37
  117.05737 148.0 148
  117.07019 10.0 10
  117.38478 13.0 13
  118.05283 6.0 6
  118.06238 18.0 18
  118.07131 9.0 9
  119.04628 7.0 7
  128.04729 8.0 8
  128.06035 23.0 23
  128.07271 7.0 7
  129.06976 37.0 37
  130.06157 15.0 15
  130.07027 34.0 34
  131.01888 15.0 15
  131.04886 24.0 24
  131.05406 21.0 21
  131.07278 25.0 25
  132.0556 11.0 11
  132.08029 132.0 132
  133.04616 11.0 11
  133.05371 19.0 19
  133.06294 26.0 26
  133.0757 5.0 5
  133.08331 10.0 10
  134.05597 10.0 10
  135.0742 6.0 6
  139.05862 10.0 10
  140.04773 13.0 13
  142.05589 15.0 15
  142.06541 25.0 25
  143.0407 5.0 5
  143.07077 34.0 34
  143.08318 15.0 15
  144.04016 16.0 16
  144.05721 9.0 9
  145.05402 35.0 35
  146.05177 14.0 14
  146.05844 37.0 37
  154.05905 14.0 14
  154.06531 17.0 17
  155.06639 10.0 10
  156.0703 12.0 12
  156.0845 42.0 42
  157.05522 19.0 19
  157.0675 15.0 15
  157.07846 12.0 12
  158.06073 94.0 94
  159.06773 149.0 149
  160.07565 1000.0 999
  161.06673 9.0 9
  161.08188 109.0 109
  162.05519 8.0 8
  162.08228 10.0 10
  162.08839 5.0 5
  163.08345 6.0 6
  165.05969 6.0 6
  166.04596 5.0 5
  166.06525 40.0 40
  167.06929 27.0 27
  167.07704 10.0 10
  169.04054 9.0 9
  169.05078 17.0 17
  169.07811 17.0 17
  171.05855 5.0 5
  172.0831 12.0 12
  174.0992 18.0 18
  182.062 7.0 7
  183.06277 81.0 81
  183.07233 44.0 44
  183.08617 6.0 6
  184.0769 150.0 150
  185.07184 151.0 151
  185.87663 5.0 5
  186.0607 9.0 9
  186.08 132.0 132
  187.08662 25.0 25
  199.08701 23.0 23
  200.09311 9.0 9
  200.10716 5.0 5
  201.08215 6.0 6
  201.10374 183.0 183
//