ACCESSION: MSBNK-RIKEN-PR301835
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$SPLASH: splash10-014i-0900000000-27d612f693241025266a
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  75.99532 5.0 5
  89.04349 13.0 13
  113.0333 12.0 12
  114.04694 9.0 9
  115.03236 8.0 8
  115.05359 756.0 755
  116.04505 53.0 53
  116.05593 79.0 79
  116.06792 9.0 9
  128.04649 11.0 11
  128.06734 5.0 5
  140.04758 46.0 46
  140.06221 12.0 12
  141.02374 9.0 9
  141.04721 13.0 13
  141.05502 34.0 34
  142.05365 7.0 7
  142.06596 105.0 105
  143.0452 6.0 6
  143.06502 5.0 5
  147.48923 7.0 7
  150.41631 10.0 10
  152.04778 17.0 17
  153.04749 6.0 6
  167.06099 24.0 24
  168.03363 7.0 7
  168.06593 201.0 201
  168.07469 90.0 90
  169.03154 9.0 9
  169.04924 7.0 7
  169.07542 1000.0 999
//