ACCESSION: MSBNK-RIKEN-PR301066
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: registered in RIKEN PlaSMA

CH$NAME: Harmane
CH$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 3.698767
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$SPLASH: splash10-014i-0900000000-0b2b03a810fd18138789
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  63.02049 18.0 18
  65.0146 25.0 25
  65.04166 15.0 15
  74.0187 15.0 15
  75.02209 22.0 22
  89.04335 17.0 17
  89.048 15.0 15
  90.04472 15.0 15
  93.05701 38.0 38
  104.03618 20.0 20
  114.05183 44.0 44
  115.05527 1000.0 999
  115.29571 46.0 46
  115.98251 17.0 17
  116.05087 22.0 22
  116.05827 37.0 37
  117.05283 38.0 38
  128.0372 15.0 15
  128.05818 43.0 43
  129.07439 15.0 15
  130.05847 20.0 20
  140.04771 151.0 151
  141.05617 15.0 15
  142.0675 20.0 20
  154.06523 196.0 196
  156.07874 40.0 40
  167.05386 31.0 31
  167.06131 20.0 20
  168.07086 56.0 56
  170.06874 15.0 15
  179.05586 34.0 34
  181.07518 32.0 32
  182.0762 88.0 88
  182.09015 62.0 62
  183.09256 115.0 115
//