ACCESSION: MSBNK-RIKEN-PR310509
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: Annotation level-1

CH$NAME: Norharman
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₁₁H₈N₂
CH$EXACT_MASS: 168.199
CH$SMILES: N1C2=C(C=CC=C2)C2=C1C=NC=C2
CH$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 3.48
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 169.07602

PK$SPLASH: splash10-014i-0900000000-315ea9ecf622c8c2861d
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.71315 26.0 1
  64.0201 24.0 1
  89.03819 17.0 1
  89.7677 27.0 1
  96.96468 18.0 1
  97.12778 26.0 1
  111.9848 19.0 1
  111.98972 18.0 1
  114.04756 18.0 1
  114.9183 20.0 1
  115.05042 374.0 17
  115.05564 983.0 45
  116.04155 23.0 1
  116.05094 166.0 8
  116.0612 59.0 3
  127.05483 20.0 1
  128.04175 17.0 1
  129.88792 36.0 2
  140.04393 20.0 1
  140.05035 22.0 1
  142.05928 76.0 3
  142.06566 167.0 8
  143.06757 40.0 2
  143.82596 17.0 1
  151.28738 21.0 1
  153.04135 20.0 1
  165.7679 20.0 1
  166.04776 18.0 1
  167.06053 18.0 1
  168.04912 30.0 1
  168.06758 593.0 27
  168.84384 18.0 1
  169.02133 27.0 1
  169.03754 17.0 1
  169.05035 83.0 4
  169.07622 21959.0 999
  169.11424 266.0 12
  169.15115 18.0 1
//