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MassBank Record: PR300565

Isomajdine; LC-ESI-QTOF; MS2

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

ACCESSION: PR300565
RECORD_TITLE: Isomajdine; 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$NAME: Isomajdine
CH$COMPOUND_CLASS: Indolizidines
CH$FORMULA: C23H28N2O6
CH$EXACT_MASS: 428.485
CH$SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(O)=NC1=C4C=CC(OC)=C1OC
CH$IUPAC: InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14-,18-,23+/m0/s1
CH$LINK: INCHIKEY TTZWEOINXHJHCY-UHJVZONPSA-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 4.47865
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 429.2020131

PK$SPLASH: splash10-004i-0133900000-d6b7a51b79c6286fb0e9
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  158.06076 5.0 5
  160.07494 11.0 11
  161.08543 5.0 5
  178.08502 15.0 15
  178.09293 6.0 6
  187.06102 22.0 22
  188.07126 10.0 10
  189.07773 44.0 44
  190.08217 12.0 12
  192.06578 15.0 15
  192.10318 7.0 7
  205.07437 18.0 18
  210.11528 7.0 7
  218.08116 33.0 33
  219.08572 6.0 6
  220.09691 162.0 162
  221.09991 23.0 23
  230.10587 16.0 16
  247.11063 8.0 8
  261.12482 35.0 35
  262.12952 6.0 6
  273.12363 34.0 34
  274.12662 8.0 8
  299.13928 14.0 14
  325.12039 26.0 26
  327.1713 13.0 13
  353.14816 12.0 12
  369.17871 14.0 14
  385.17145 6.0 6
  397.17566 231.0 231
  398.17984 55.0 55
  399.17896 7.0 7
  429.20395 1000.0 999
  429.26443 31.0 31
  429.31708 6.0 6
//

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