ACCESSION: MSBNK-RIKEN-PR300078
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$SPLASH: splash10-00lu-0900000000-6fb03a649cf80eab9a08
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  55.05604 7.0 7
  67.04979 5.0 5
  77.04026 15.0 15
  79.04182 6.0 6
  79.05406 19.0 19
  81.06985 36.0 36
  82.99474 6.0 6
  83.00834 8.0 8
  83.01502 11.0 11
  84.04409 6.0 6
  90.04942 6.0 6
  91.04117 5.0 5
  91.05202 19.0 19
  91.05944 18.0 18
  93.06144 5.0 5
  96.08114 11.0 11
  97.06425 6.0 6
  103.05144 9.0 9
  104.04868 40.0 40
  105.0649 22.0 22
  105.07019 28.0 28
  106.06599 13.0 13
  106.07128 6.0 6
  108.08084 96.0 96
  109.05034 6.0 6
  109.06573 8.0 8
  109.08483 17.0 17
  115.03317 6.0 6
  115.05367 501.0 500
  116.05191 133.0 133
  116.06886 6.0 6
  117.05761 441.0 441
  118.05121 30.0 30
  118.06396 241.0 241
  119.06788 13.0 13
  121.06635 5.0 5
  122.02222 47.0 47
  123.02674 7.0 7
  124.02209 6.0 6
  124.03803 123.0 123
  125.03605 6.0 6
  130.04726 6.0 6
  130.06474 117.0 117
  131.06937 26.0 26
  131.07564 21.0 21
  132.00421 7.0 7
  132.04425 656.0 655
  132.06062 26.0 26
  132.08022 1000.0 999
  133.02249 5.0 5
  133.03654 7.0 7
  133.04689 58.0 58
  133.0556 11.0 11
  133.06708 9.0 9
  133.08162 91.0 91
  133.09105 20.0 20
  140.02954 5.0 5
  140.04707 137.0 137
  141.05183 9.0 9
  142.06482 960.0 959
  143.05086 5.0 5
  143.06845 106.0 106
  144.04491 15.0 15
  144.08022 9.0 9
  145.05276 42.0 42
  146.05606 7.0 7
  150.08536 5.0 5
  158.05182 20.0 20
  158.06178 48.0 48
  159.06352 18.0 18
  159.07425 5.0 5
  159.08971 9.0 9
  160.05099 9.0 9
  160.07492 733.0 732
  161.06483 12.0 12
  161.07825 105.0 105
  162.08127 8.0 8
  166.06192 9.0 9
  167.05449 6.0 6
  169.07625 9.0 9
  170.05556 7.0 7
  172.06772 9.0 9
  172.07751 6.0 6
  173.07027 6.0 6
  173.08055 6.0 6
  173.09946 11.0 11
  173.10901 19.0 19
  174.11092 6.0 6
  178.07004 5.0 5
  178.0863 22.0 22
  181.07481 5.0 5
  185.07158 5.0 5
  186.08513 14.0 14
  187.08804 26.0 26
  197.06897 6.0 6
  199.08568 20.0 20
  200.08728 14.0 14
  201.09857 50.0 50
  201.10829 23.0 23
  202.10646 14.0 14
  210.1093 5.0 5
  237.10049 11.0 11
//