ACCESSION: MSBNK-RIKEN-PR310546
RECORD_TITLE: Harmane; 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: Annotation level-1

CH$NAME: Harmane
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₂H₁₀N₂
CH$EXACT_MASS: 182.226
CH$SMILES: CC1=NC=CC2=C1NC1=C2C=CC=C1
CH$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 3.7
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 183.09167

PK$SPLASH: splash10-001i-0900000000-93f22d269a158d94fe10
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  66.03642 22.0 1
  89.03959 22.0 1
  111.81039 33.0 1
  114.04361 35.0 1
  115.03077 60.0 2
  115.05504 2839.0 81
  115.09706 29.0 1
  116.05326 135.0 4
  116.06017 227.0 6
  117.04971 48.0 1
  117.33443 27.0 1
  127.04903 36.0 1
  128.02219 56.0 2
  128.05504 41.0 1
  128.06587 80.0 2
  129.05818 42.0 1
  129.06581 53.0 2
  130.0692 27.0 1
  139.05276 47.0 1
  140.04861 62.0 2
  140.05498 41.0 1
  140.81615 28.0 1
  141.05237 38.0 1
  141.05678 95.0 3
  141.98276 17.0 0
  142.06647 587.0 17
  143.06859 24.0 1
  143.07469 18.0 1
  145.54008 20.0 1
  148.3206 17.0 0
  148.86295 22.0 1
  150.92607 17.0 0
  152.04417 20.0 1
  154.06982 62.0 2
  154.92622 30.0 1
  155.06622 18.0 1
  155.07303 25.0 1
  156.08156 112.0 3
  156.47647 21.0 1
  159.64084 21.0 1
  166.06313 57.0 2
  167.05727 228.0 7
  167.0724 132.0 4
  167.55766 43.0 1
  168.05525 60.0 2
  168.06857 1000.0 29
  169.06972 67.0 2
  169.07857 22.0 1
  173.3196 20.0 1
  180.30013 18.0 1
  181.07147 72.0 2
  181.07901 47.0 1
  181.50621 29.0 1
  182.07939 334.0 10
  182.08775 580.0 17
  182.25415 17.0 0
  182.70207 27.0 1
  182.93343 20.0 1
  182.94528 17.0 0
  182.9566 17.0 0
  183.03865 47.0 1
  183.05087 38.0 1
  183.0638 44.0 1
  183.09174 35017.0 999
  183.12958 889.0 25
  183.1649 18.0 1
  183.25363 18.0 1
  183.27769 20.0 1
//