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MassBank Record: MSBNK-RIKEN-PR300952

Desoxypeganine; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR300952
RECORD_TITLE: Desoxypeganine; 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$NAME: Desoxypeganine
CH$COMPOUND_CLASS: Quinazolines
CH$FORMULA: C11H12N2
CH$EXACT_MASS: 172.231
CH$SMILES: C1CN2CC3=CC=CC=C3N=C2C1
CH$IUPAC: InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2
CH$LINK: INCHIKEY WUFQLZTXIWKION-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 2.796783
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 173.1073248

PK$SPLASH: splash10-00di-0900000000-120917d7a6712903e710
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  64.32026 6.0 6
  68.05013 30.0 30
  70.065 8.0 8
  77.03535 12.0 12
  77.0426 18.0 18
  80.05412 9.0 9
  80.06109 7.0 7
  89.04118 7.0 7
  91.04144 10.0 10
  91.05019 18.0 18
  91.06013 5.0 5
  94.06084 7.0 7
  99.85075 6.0 6
  103.04709 10.0 10
  103.05577 55.0 55
  104.04356 14.0 14
  104.05389 12.0 12
  106.00858 9.0 9
  106.06475 91.0 91
  115.06376 5.0 5
  116.0515 6.0 6
  117.05016 6.0 6
  117.05672 20.0 20
  117.063 23.0 23
  117.07313 7.0 7
  117.11041 6.0 6
  118.05942 24.0 24
  118.06741 83.0 83
  119.07096 7.0 7
  120.08585 7.0 7
  121.14509 6.0 6
  127.04651 5.0 5
  127.05341 7.0 7
  128.05151 6.0 6
  129.04924 6.0 6
  129.06076 8.0 8
  129.06909 22.0 22
  130.0632 72.0 72
  131.06448 37.0 37
  131.07961 7.0 7
  132.07866 10.0 10
  132.08524 27.0 27
  133.07854 6.0 6
  133.08902 11.0 11
  143.04143 8.0 8
  143.05421 5.0 5
  143.06293 23.0 23
  143.07028 5.0 5
  144.06969 183.0 183
  144.08186 44.0 44
  144.08968 6.0 6
  145.07181 41.0 41
  145.08023 22.0 22
  145.09151 19.0 19
  147.09767 5.0 5
  154.06429 8.0 8
  156.07237 5.0 5
  156.08205 16.0 16
  157.08232 14.0 14
  157.09023 11.0 11
  158.09068 5.0 5
  161.62244 9.0 9
  169.08105 6.0 6
  169.80049 6.0 6
  170.40889 6.0 6
  171.09142 55.0 55
  172.08044 5.0 5
  172.10562 17.0 17
  172.15767 10.0 10
  173.10797 1000.0 999
//

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