ACCESSION: MSBNK-RIKEN-PR301821
RECORD_TITLE: Norharman; 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$NAME: Norharman
CH$COMPOUND_CLASS: Beta carbolines
CH$FORMULA: C₁₁H₈N₂
CH$EXACT_MASS: 168.199
CH$SMILES: N1C2=CC=CC=C2C2=CC=NC=C12
CH$IUPAC: InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
CH$LINK: INCHIKEY AIFRHYZBTHREPW-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 3.483517
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 169.0760247

PK$SPLASH: splash10-014i-0900000000-1dcc873785e51506ff6e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  89.04045 8.0 8
  91.0554 5.0 5
  114.04596 8.0 8
  115.03111 10.0 10
  115.05405 638.0 637
  116.04188 13.0 13
  116.05192 24.0 24
  116.05664 26.0 26
  116.06228 36.0 36
  117.05992 20.0 20
  123.79624 5.0 5
  129.04935 7.0 7
  140.0448 16.0 16
  140.05295 39.0 39
  141.05785 41.0 41
  142.06026 67.0 67
  142.06712 75.0 75
  142.08519 5.0 5
  143.06662 15.0 15
  152.05202 6.0 6
  152.35986 7.0 7
  153.06392 8.0 8
  157.3457 7.0 7
  167.05205 17.0 17
  167.06831 8.0 8
  167.98958 8.0 8
  168.0538 13.0 13
  168.06346 64.0 64
  168.07022 201.0 201
  169.07555 1000.0 999
//