ACCESSION: MSBNK-RIKEN-PR300414
RECORD_TITLE: Speciophylline; 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$NAME: Speciophylline
CH$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-ZUNJVLJPSA-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 4.92655
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$SPLASH: splash10-0w29-0982000000-0bb05a763efb0f076f55
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  80.05041 12.0 12
  81.05869 8.0 8
  103.05679 5.0 5
  108.08137 106.0 106
  109.06778 7.0 7
  109.08721 23.0 23
  110.0971 134.0 134
  111.09918 8.0 8
  115.05434 6.0 6
  118.06577 14.0 14
  121.09038 12.0 12
  122.09808 14.0 14
  124.0386 18.0 18
  130.06546 113.0 113
  131.06551 12.0 12
  132.04465 17.0 17
  132.08189 64.0 64
  133.05496 6.0 6
  133.08301 6.0 6
  136.11285 9.0 9
  139.03879 10.0 10
  139.08072 5.0 5
  142.06442 55.0 55
  144.07561 5.0 5
  146.05914 7.0 7
  150.0939 7.0 7
  158.034 5.0 5
  158.06078 420.0 420
  158.09555 7.0 7
  159.06488 63.0 63
  160.04448 7.0 7
  160.07671 602.0 601
  161.07991 80.0 80
  164.07121 6.0 6
  166.08575 5.0 5
  169.08618 8.0 8
  172.07857 8.0 8
  173.06871 7.0 7
  173.07686 7.0 7
  173.10822 27.0 27
  178.08739 34.0 34
  179.08896 7.0 7
  183.12302 8.0 8
  185.07616 9.0 9
  186.08199 15.0 15
  187.08754 114.0 114
  188.09369 23.0 23
  199.08835 38.0 38
  200.09035 8.0 8
  201.103 1000.0 999
  201.14201 11.0 11
  202.10649 165.0 165
  203.10889 10.0 10
  210.11261 6.0 6
  212.12201 6.0 6
  212.1356 5.0 5
  213.10292 79.0 79
  214.10841 12.0 12
  215.1192 8.0 8
  225.10199 12.0 12
  225.11427 6.0 6
  237.10342 35.0 35
  238.10722 11.0 11
  239.12042 125.0 125
  240.11893 13.0 13
  241.13435 42.0 42
  242.13522 9.0 9
  251.12206 6.0 6
  253.13791 12.0 12
  265.09842 45.0 45
  265.11761 12.0 12
  265.13461 38.0 38
  266.09872 11.0 11
  266.11075 6.0 6
  266.13867 13.0 13
  267.09677 5.0 5
  267.15048 254.0 254
  268.15283 60.0 60
  269.09439 8.0 8
  279.11511 12.0 12
  281.08881 8.0 8
  281.09964 12.0 12
  281.17056 5.0 5
  282.09885 5.0 5
  283.10919 18.0 18
  283.11896 7.0 7
  291.15366 7.0 7
  293.13107 12.0 12
  294.1311 6.0 6
  307.14642 20.0 20
  309.16339 34.0 34
  319.14529 7.0 7
  323.1347 8.0 8
  325.15686 71.0 71
  326.14807 6.0 6
  326.16397 20.0 20
  337.15558 158.0 158
  338.15869 51.0 51
  339.17523 9.0 9
  341.18976 14.0 14
  369.18292 174.0 174
//