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MassBank Record: PR300972

Desoxypeganine; LC-ESI-QTOF; MS2

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

ACCESSION: PR300972
RECORD_TITLE: Desoxypeganine; 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$NAME: Desoxypeganine
CH$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$SPLASH: splash10-00di-0900000000-91c3dbbc2d42f105a6ac
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  68.0524 10.0 10
  77.03709 20.0 20
  77.04335 16.0 16
  79.05491 10.0 10
  91.0501 16.0 16
  91.0554 28.0 28
  100.93009 5.0 5
  103.05008 15.0 15
  103.05914 41.0 41
  104.05074 29.0 29
  104.0623 9.0 9
  105.05813 12.0 12
  105.0667 10.0 10
  106.03766 7.0 7
  106.06597 135.0 135
  107.07274 12.0 12
  107.07841 8.0 8
  116.05312 11.0 11
  117.05489 33.0 33
  117.11997 5.0 5
  118.0563 18.0 18
  118.06617 100.0 100
  119.06406 6.0 6
  127.05376 5.0 5
  128.04456 11.0 11
  128.06078 11.0 11
  129.07234 5.0 5
  130.06497 74.0 74
  131.01492 7.0 7
  131.05992 39.0 39
  131.07466 19.0 19
  132.07381 22.0 22
  132.08601 14.0 14
  133.08252 13.0 13
  133.7868 9.0 9
  144.05193 7.0 7
  144.06427 107.0 107
  144.0731 128.0 128
  144.08627 32.0 32
  145.07112 33.0 33
  145.08087 25.0 25
  146.10075 6.0 6
  146.89407 9.0 9
  147.29204 6.0 6
  154.04565 5.0 5
  154.06586 5.0 5
  156.08023 31.0 31
  157.07976 7.0 7
  157.09273 7.0 7
  158.09071 21.0 21
  162.91708 5.0 5
  171.09053 44.0 44
  172.09648 17.0 17
  172.10883 7.0 7
  173.05264 5.0 5
  173.06856 5.0 5
  173.10791 1000.0 999
//

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