ACCESSION: MSBNK-RIKEN-PR300379
RECORD_TITLE: Formosanine; 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$NAME: Formosanine
CH$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-/m1/s1
CH$LINK: INCHIKEY JMIAZDVHNCCPDM-XJKYNJMSSA-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 4.330417
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$SPLASH: splash10-00lr-0900000000-92478eb905a2f2a4102a
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  77.03487 5.0 5
  77.04228 19.0 19
  78.03475 5.0 5
  79.05436 29.0 29
  80.04807 9.0 9
  81.06894 19.0 19
  83.01328 41.0 41
  90.04846 9.0 9
  91.04365 8.0 8
  91.0538 45.0 45
  92.06045 9.0 9
  93.05609 26.0 26
  93.07391 5.0 5
  95.04723 8.0 8
  95.05404 9.0 9
  95.07337 7.0 7
  96.08465 12.0 12
  103.05262 7.0 7
  104.04781 24.0 24
  104.05275 28.0 28
  105.06675 31.0 31
  105.07452 21.0 21
  106.02783 12.0 12
  106.06675 17.0 17
  107.05307 8.0 8
  108.04579 26.0 26
  108.08136 85.0 85
  109.08772 6.0 6
  110.05792 8.0 8
  115.03101 9.0 9
  115.05435 581.0 580
  116.05219 166.0 166
  116.05901 40.0 40
  117.01671 7.0 7
  117.05746 553.0 552
  118.06007 130.0 130
  118.06602 226.0 226
  119.05832 5.0 5
  119.0684 24.0 24
  120.04737 7.0 7
  120.08386 6.0 6
  121.06665 5.0 5
  122.02261 59.0 59
  122.05848 6.0 6
  124.03936 180.0 180
  125.0401 10.0 10
  128.04016 9.0 9
  130.02507 7.0 7
  130.06435 207.0 207
  131.062 10.0 10
  131.0712 36.0 36
  132.04411 709.0 708
  132.08055 1000.0 999
  133.03603 6.0 6
  133.04726 50.0 50
  133.0612 26.0 26
  133.0825 139.0 139
  133.29083 6.0 6
  140.04922 158.0 158
  141.05153 19.0 19
  141.05771 6.0 6
  142.04176 6.0 6
  142.06451 862.0 861
  143.05731 15.0 15
  143.06787 131.0 131
  143.07896 11.0 11
  144.0683 7.0 7
  144.07979 6.0 6
  145.05067 72.0 72
  148.07678 6.0 6
  154.0665 7.0 7
  158.05898 97.0 97
  158.08995 6.0 6
  159.06639 17.0 17
  160.04292 6.0 6
  160.05638 9.0 9
  160.07481 709.0 708
  161.07584 71.0 71
  161.0864 15.0 15
  169.07632 12.0 12
  171.08759 6.0 6
  173.06972 15.0 15
  173.10909 29.0 29
  174.10815 7.0 7
  178.08257 14.0 14
  178.09158 9.0 9
  183.08522 6.0 6
  184.07811 5.0 5
  185.07138 13.0 13
  185.07867 5.0 5
  186.07828 22.0 22
  187.08498 19.0 19
  199.07068 6.0 6
  199.08809 45.0 45
  200.08269 9.0 9
  201.0825 6.0 6
  201.10486 88.0 88
  202.10083 6.0 6
  202.11769 8.0 8
  204.08482 5.0 5
  211.09653 8.0 8
  215.1273 6.0 6
  222.12672 6.0 6
  265.10861 6.0 6
//