ACCESSION: MSBNK-RIKEN-PR301563
RECORD_TITLE: Harman; 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$NAME: Harman
CH$COMPOUND_CLASS: Harmala alkaloids
CH$FORMULA: C₁₂H₁₀N₂
CH$EXACT_MASS: 182.226
CH$SMILES: CC1=C2NC3=CC=CC=C3C2=CC=N1
CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
CH$LINK: INCHIKEY PSFDQSOCUJVVGF-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 3.694117
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 183.0916748

PK$SPLASH: splash10-0159-0900000000-96f354d675af6b697666
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  89.03672 5.0 5
  114.05154 6.0 6
  115.04197 8.0 8
  115.05463 1000.0 999
  116.04198 8.0 8
  116.05712 97.0 97
  117.06396 21.0 21
  127.05612 6.0 6
  128.04858 11.0 11
  128.05829 7.0 7
  128.0674 13.0 13
  129.06837 31.0 31
  130.0722 5.0 5
  140.0518 40.0 40
  141.05887 30.0 30
  142.06567 110.0 110
  143.07123 24.0 24
  154.06464 25.0 25
  155.07423 21.0 21
  156.07561 8.0 8
  156.08273 8.0 8
  157.08517 11.0 11
  166.06206 10.0 10
  167.05525 21.0 21
  167.06583 31.0 31
  168.06952 177.0 177
  169.0685 26.0 26
  181.07729 32.0 32
  182.08653 133.0 133
  183.05966 5.0 5
  183.06998 11.0 11
  183.09309 809.0 808
//