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MassBank Record: PR301567

Harman; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR301567
RECORD_TITLE: Harman; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Harman
CH$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 3.694117
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$SPLASH: splash10-014i-0900000000-7f8e41f1035ab1d9dcdb
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  75.021 18.0 18
  76.03242 17.0 17
  89.02128 21.0 21
  89.04099 24.0 24
  113.03838 21.0 21
  115.05525 1000.0 999
  115.20249 17.0 17
  116.04337 15.0 15
  116.04936 37.0 37
  116.05535 70.0 70
  116.06074 23.0 23
  117.05957 24.0 24
  126.05244 25.0 25
  127.04475 26.0 26
  128.0672 40.0 40
  138.03661 45.0 45
  140.04237 18.0 18
  140.05135 47.0 47
  140.05867 47.0 47
  141.04256 25.0 25
  141.05824 19.0 19
  142.05022 25.0 25
  154.04163 28.0 28
  154.06525 47.0 47
  155.07521 45.0 45
  166.04901 25.0 25
  166.05684 19.0 19
  167.07364 17.0 17
  168.05508 21.0 21
  168.06819 101.0 101
  168.07864 26.0 26
  181.06807 49.0 49
  181.07747 17.0 17
  181.09003 26.0 26
  182.08672 21.0 21
  183.09134 135.0 135
//

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