ACCESSION: MSBNK-RIKEN-PR310545
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: Annotation level-1

CH$NAME: Desoxypeganine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₁H₁₂N₂
CH$EXACT_MASS: 172.231
CH$SMILES: C1CN2CC3=C(C=CC=C3)N=C2C1
CH$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 2.8
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 173.10732

PK$SPLASH: splash10-00di-0900000000-106e49526f5d6ad772ca
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  68.0577 20.0 1
  69.0364 18.0 1
  70.85159 18.0 1
  77.03849 35.0 2
  79.05927 26.0 1
  87.84573 17.0 1
  91.0544 43.0 2
  94.0651 24.0 1
  103.05662 23.0 1
  104.05569 37.0 2
  105.06931 21.0 1
  106.06519 216.0 12
  110.3057 21.0 1
  117.05466 54.0 3
  117.05961 52.0 3
  117.07216 26.0 1
  117.74632 17.0 1
  118.06176 22.0 1
  118.0696 83.0 5
  118.07457 27.0 2
  123.33766 17.0 1
  127.0542 21.0 1
  128.04958 19.0 1
  130.05675 39.0 2
  130.0639 77.0 4
  130.07373 21.0 1
  130.96732 17.0 1
  131.06767 53.0 3
  131.60973 17.0 1
  132.08191 38.0 2
  132.60849 18.0 1
  143.06227 22.0 1
  144.06416 160.0 9
  144.07092 150.0 8
  144.08156 129.0 7
  144.09354 24.0 1
  145.07484 151.0 8
  145.08618 17.0 1
  146.00023 18.0 1
  146.0829 21.0 1
  156.06281 18.0 1
  156.07973 36.0 2
  157.0813 20.0 1
  158.08568 39.0 2
  158.09764 18.0 1
  169.78938 19.0 1
  170.34259 18.0 1
  171.09221 146.0 8
  171.09715 79.0 4
  171.16025 22.0 1
  172.09782 98.0 5
  172.10919 41.0 2
  172.95317 17.0 1
  173.07669 35.0 2
  173.10732 17969.0 999
  173.14244 147.0 8
//