ACCESSION: MSBNK-RIKEN-PR300359
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$SPLASH: splash10-00lu-0900000000-c896ab6f8476c6cd5fa2
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  55.05573 9.0 9
  77.03816 40.0 40
  78.0319 7.0 7
  79.05426 11.0 11
  80.0504 5.0 5
  81.06638 5.0 5
  82.02638 5.0 5
  83.01148 32.0 32
  84.01635 7.0 7
  90.04932 6.0 6
  91.05402 55.0 55
  92.04769 7.0 7
  93.05658 7.0 7
  93.06585 5.0 5
  97.06649 5.0 5
  103.0555 10.0 10
  104.04948 42.0 42
  105.02892 6.0 6
  105.04415 7.0 7
  105.0548 5.0 5
  105.06458 8.0 8
  105.07094 37.0 37
  106.02993 9.0 9
  106.06792 22.0 22
  107.07368 9.0 9
  108.04476 7.0 7
  108.07984 70.0 70
  108.08952 6.0 6
  109.04478 8.0 8
  109.06235 12.0 12
  110.0969 7.0 7
  115.03418 9.0 9
  115.05318 605.0 604
  116.04958 77.0 77
  116.05843 81.0 81
  117.03373 6.0 6
  117.05656 477.0 477
  117.07108 17.0 17
  118.05273 20.0 20
  118.06453 281.0 281
  119.06397 20.0 20
  119.0705 17.0 17
  120.04546 8.0 8
  122.02194 35.0 35
  122.09788 6.0 6
  123.02479 13.0 13
  124.0379 113.0 113
  125.04347 8.0 8
  128.04803 30.0 30
  130.06464 192.0 192
  131.07092 54.0 54
  132.04378 691.0 690
  132.0807 1000.0 999
  133.02473 7.0 7
  133.04085 23.0 23
  133.04922 73.0 73
  133.06592 10.0 10
  133.08424 120.0 120
  134.05096 6.0 6
  134.06155 10.0 10
  140.04926 151.0 151
  141.05576 27.0 27
  142.04842 10.0 10
  142.06473 882.0 881
  143.06883 118.0 118
  144.04503 5.0 5
  144.08167 6.0 6
  145.05118 40.0 40
  146.05833 12.0 12
  150.09303 13.0 13
  154.05754 8.0 8
  154.06924 6.0 6
  157.08702 7.0 7
  158.061 73.0 73
  158.09 10.0 10
  159.06375 46.0 46
  160.05444 10.0 10
  160.07576 716.0 715
  161.07449 39.0 39
  161.08333 40.0 40
  162.0817 14.0 14
  169.08067 15.0 15
  173.1057 18.0 18
  173.11446 7.0 7
  178.08818 14.0 14
  183.08669 7.0 7
  186.07962 21.0 21
  187.08992 8.0 8
  199.08592 56.0 56
  201.10158 79.0 79
  201.11697 7.0 7
  202.10072 13.0 13
  205.08017 5.0 5
  206.09358 5.0 5
  263.12689 6.0 6
  265.07779 5.0 5
  369.18155 11.0 11
//