ACCESSION: MSBNK-RIKEN-PR301548
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$SPLASH: splash10-0159-0900000000-edd2f08cdd8293bf9717
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  89.03809 16.0 16
  90.03014 6.0 6
  114.04966 8.0 8
  115.05459 1000.0 999
  115.08361 5.0 5
  116.05634 117.0 117
  117.06348 6.0 6
  128.06192 25.0 25
  129.07166 16.0 16
  130.07468 11.0 11
  140.04842 35.0 35
  141.05821 33.0 33
  142.05246 10.0 10
  142.06467 83.0 83
  142.07014 25.0 25
  143.05876 6.0 6
  143.06717 6.0 6
  154.05649 20.0 20
  154.06496 33.0 33
  155.07587 11.0 11
  156.08363 28.0 28
  166.05161 7.0 7
  166.05974 9.0 9
  166.06975 13.0 13
  167.06131 59.0 59
  168.05763 15.0 15
  168.07019 187.0 187
  169.07246 17.0 17
  170.0699 8.0 8
  181.04572 7.0 7
  181.06911 12.0 12
  181.07646 29.0 29
  181.08472 7.0 7
  182.06935 9.0 9
  182.08182 92.0 92
  182.09099 29.0 29
  183.06683 7.0 7
  183.09219 846.0 845
//