ACCESSION: MSBNK-RIKEN-PR300932
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$SPLASH: splash10-00di-0900000000-b4f4300c4d90dee09d35
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  65.04691 14.0 14
  68.04977 7.0 7
  75.0245 7.0 7
  77.03516 18.0 18
  77.04295 9.0 9
  81.04744 8.0 8
  89.04007 8.0 8
  91.05618 37.0 37
  103.06121 10.0 10
  106.05671 18.0 18
  106.06623 108.0 108
  106.07617 5.0 5
  107.06946 15.0 15
  116.04234 15.0 15
  116.05824 6.0 6
  117.05919 31.0 31
  117.07632 18.0 18
  118.04864 8.0 8
  118.06524 102.0 102
  127.04536 7.0 7
  128.04507 5.0 5
  128.05681 17.0 17
  129.05544 5.0 5
  129.06828 13.0 13
  130.06227 26.0 26
  130.0683 30.0 30
  130.98746 5.0 5
  131.05171 14.0 14
  131.06613 29.0 29
  132.07137 27.0 27
  132.08409 28.0 28
  133.09914 7.0 7
  143.06015 6.0 6
  143.07382 16.0 16
  144.04581 5.0 5
  144.06952 281.0 281
  144.08257 64.0 64
  145.05634 6.0 6
  145.07274 30.0 30
  145.08385 23.0 23
  146.07649 6.0 6
  146.09526 12.0 12
  148.40059 5.0 5
  154.06212 9.0 9
  156.06389 7.0 7
  156.08205 39.0 39
  157.08931 18.0 18
  158.07945 7.0 7
  171.09442 43.0 43
  172.09956 18.0 18
  172.10652 10.0 10
  173.10719 1000.0 999
//