ACCESSION: MSBNK-RIKEN-PR300098
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$SPLASH: splash10-00lu-0900000000-6a5ada668c22f6106f95
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  55.05497 6.0 6
  77.03493 13.0 13
  77.0396 18.0 18
  77.04434 6.0 6
  79.05485 11.0 11
  81.06592 15.0 15
  81.07182 23.0 23
  82.03074 5.0 5
  83.01042 11.0 11
  83.01485 18.0 18
  91.05371 58.0 58
  92.04719 8.0 8
  93.06111 10.0 10
  94.06493 14.0 14
  95.05116 9.0 9
  96.04025 5.0 5
  96.08246 9.0 9
  103.05403 14.0 14
  104.04797 28.0 28
  104.05473 8.0 8
  105.06942 57.0 57
  106.03317 10.0 10
  106.06548 27.0 27
  107.04839 11.0 11
  108.04269 7.0 7
  108.07887 41.0 41
  108.08473 32.0 32
  109.08522 6.0 6
  115.05446 600.0 599
  116.05251 122.0 122
  116.06214 21.0 21
  117.03159 10.0 10
  117.05752 557.0 556
  118.06471 267.0 267
  119.06882 35.0 35
  122.02508 53.0 53
  122.06443 6.0 6
  122.09885 6.0 6
  124.03923 122.0 122
  125.04248 12.0 12
  128.04759 9.0 9
  130.06471 132.0 132
  131.07036 46.0 46
  132.02068 9.0 9
  132.04474 687.0 686
  132.08086 947.0 946
  133.0434 32.0 32
  133.0497 46.0 46
  133.06725 12.0 12
  133.08521 97.0 97
  140.04976 164.0 164
  141.04781 8.0 8
  141.05704 7.0 7
  142.04398 11.0 11
  142.06537 1000.0 999
  143.06853 124.0 124
  144.07864 15.0 15
  145.05363 55.0 55
  146.05551 9.0 9
  150.09108 18.0 18
  158.05969 58.0 58
  158.0818 7.0 7
  159.06274 11.0 11
  160.0481 5.0 5
  160.07585 853.0 852
  161.05965 5.0 5
  161.07648 78.0 78
  168.06953 6.0 6
  168.07991 9.0 9
  170.05823 8.0 8
  173.06856 11.0 11
  173.10255 12.0 12
  173.11169 21.0 21
  174.07584 6.0 6
  178.0885 27.0 27
  183.09534 10.0 10
  185.06068 9.0 9
  185.07202 13.0 13
  185.08136 9.0 9
  187.08052 9.0 9
  187.09187 11.0 11
  198.07368 8.0 8
  199.0872 29.0 29
  201.08937 9.0 9
  201.103 28.0 28
  213.0997 8.0 8
//