ACCESSION: MSBNK-RIKEN-PR300118
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$SPLASH: splash10-00lu-0900000000-7567080299d0befd35d4
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  77.0387 31.0 31
  78.02962 5.0 5
  78.03585 14.0 14
  79.0559 9.0 9
  80.05216 7.0 7
  81.0686 40.0 40
  83.01114 24.0 24
  83.01862 6.0 6
  89.03751 9.0 9
  90.04381 6.0 6
  91.05396 66.0 66
  92.04903 8.0 8
  93.05118 7.0 7
  93.05961 6.0 6
  94.06509 6.0 6
  95.0729 8.0 8
  96.0794 9.0 9
  103.05698 6.0 6
  104.04882 40.0 40
  105.06908 69.0 69
  106.05927 7.0 7
  108.04091 6.0 6
  108.04822 15.0 15
  108.08258 91.0 91
  109.08495 12.0 12
  115.05408 597.0 596
  116.03765 10.0 10
  116.04952 80.0 80
  116.05836 51.0 51
  117.05654 543.0 542
  118.06462 261.0 261
  119.06011 11.0 11
  119.07137 12.0 12
  122.02359 38.0 38
  122.09547 13.0 13
  123.02395 6.0 6
  124.02528 6.0 6
  124.0399 150.0 150
  125.04353 16.0 16
  128.05052 11.0 11
  130.03877 6.0 6
  130.05185 7.0 7
  130.0648 123.0 123
  130.90462 8.0 8
  131.06999 42.0 42
  132.02533 14.0 14
  132.04401 656.0 655
  132.06259 12.0 12
  132.08018 1000.0 999
  133.0394 17.0 17
  133.04727 59.0 59
  133.06787 7.0 7
  133.08423 95.0 95
  136.10965 5.0 5
  140.04942 128.0 128
  141.05243 17.0 17
  141.05727 9.0 9
  142.03691 8.0 8
  142.04543 6.0 6
  142.06393 859.0 858
  143.06902 113.0 113
  144.05057 8.0 8
  144.08147 10.0 10
  145.0498 23.0 23
  145.05756 11.0 11
  150.09207 10.0 10
  154.0652 10.0 10
  158.04086 5.0 5
  158.0593 86.0 86
  159.06499 35.0 35
  159.07028 14.0 14
  160.07544 807.0 806
  161.07024 29.0 29
  161.07986 43.0 43
  161.08754 22.0 22
  162.08055 6.0 6
  173.07562 16.0 16
  173.10764 22.0 22
  178.08551 39.0 39
  186.07236 8.0 8
  186.08562 8.0 8
  187.08789 21.0 21
  199.08565 27.0 27
  200.08672 12.0 12
  201.10287 50.0 50
  202.10374 11.0 11
  236.08058 5.0 5
  265.13577 16.0 16
  279.07104 6.0 6
  369.1763 25.0 25
//