ACCESSION: MSBNK-RIKEN-PR301086
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$SPLASH: splash10-014i-0900000000-fcfc91250c1c6a079135
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.04172 25.0 25
  87.02286 15.0 15
  89.03333 52.0 52
  89.04207 21.0 21
  112.03297 31.0 31
  114.02953 19.0 19
  114.04641 37.0 37
  115.03947 36.0 36
  115.05489 1000.0 999
  116.05135 66.0 66
  116.05994 61.0 61
  116.06575 20.0 20
  117.05858 15.0 15
  117.06879 26.0 26
  126.0449 40.0 40
  127.05487 16.0 16
  128.05328 16.0 16
  128.06126 39.0 39
  140.05016 115.0 115
  140.05713 45.0 45
  141.05002 18.0 18
  142.06268 24.0 24
  153.05467 15.0 15
  154.04996 18.0 18
  154.06665 99.0 99
  166.0484 24.0 24
  166.05957 21.0 21
  167.0592 15.0 15
  168.03127 21.0 21
  168.07166 53.0 53
  181.07047 17.0 17
  181.0833 19.0 19
  182.0826 48.0 48
  182.09372 21.0 21
  183.07639 32.0 32
  183.08981 43.0 43
//