ACCESSION: MSBNK-RIKEN-PR300073
RECORD_TITLE: Mitraphylline; 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$NAME: Mitraphylline
CH$COMPOUND_CLASS: Indolizidines
CH$FORMULA: C₂₁H₂₄N₂O₄
CH$EXACT_MASS: 368.433
CH$SMILES: COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(O)=NC1=CC=CC=C41
CH$IUPAC: InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1
CH$LINK: INCHIKEY JMIAZDVHNCCPDM-DAFCLMLCSA-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 4.36865
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 369.1808837

PK$SPLASH: splash10-03di-0912000000-7104b65d90db52d4f6b1
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  108.08025 22.0 22
  109.06583 6.0 6
  118.06514 21.0 21
  124.04017 34.0 34
  132.04292 23.0 23
  132.08075 95.0 95
  133.08427 9.0 9
  142.06523 87.0 87
  143.06766 8.0 8
  150.09109 29.0 29
  158.06073 26.0 26
  159.06363 6.0 6
  160.04414 6.0 6
  160.07552 1000.0 999
  160.11191 32.0 32
  161.07893 120.0 120
  162.08302 8.0 8
  178.08592 175.0 175
  179.08957 24.0 24
  187.08615 38.0 38
  199.08929 7.0 7
  201.10226 93.0 93
  202.10522 21.0 21
  210.11357 41.0 41
  211.11316 8.0 8
  213.10349 12.0 12
  239.11955 9.0 9
  241.13284 33.0 33
  265.09979 6.0 6
  265.13431 7.0 7
  267.11319 6.0 6
  267.15231 20.0 20
  281.16647 17.0 17
  291.15158 9.0 9
  309.15918 131.0 131
  310.16342 33.0 33
  311.17053 7.0 7
  337.15497 102.0 102
  338.1438 6.0 6
  338.15891 25.0 25
  367.16406 14.0 14
  369.18066 92.0 92
//