ACCESSION: MSBNK-RIKEN-PR300335
RECORD_TITLE: Subsessiline; 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$NAME: Subsessiline
CH$COMPOUND_CLASS: Aspidospermatan-type alkaloids
CH$FORMULA: C₄₃H₄₈N₄O₆
CH$EXACT_MASS: 716.879
CH$SMILES: COC(=O)C1=C2NC3=CC=CC=C3C22CCN3C2C2(CCOC2C24CC5CC67CCOC6CCN6CCC8(C76)C6=C(N(C2)C58OC34)C(OC)=CC=C6)C1
CH$IUPAC: InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3
CH$LINK: INCHIKEY RZBFPDQKWUWUCK-UHFFFAOYSA-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 5.79285
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 717.3646617

PK$SPLASH: splash10-016r-0039103600-d98da6cc65b5e7e77b64
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  168.0878 5.0 5
  225.85837 7.0 7
  228.104 63.0 63
  229.09875 7.0 7
  231.10887 5.0 5
  245.09903 5.0 5
  245.12965 369.0 369
  246.11389 28.0 28
  246.13074 75.0 75
  252.09659 6.0 6
  283.12808 6.0 6
  303.14807 9.0 9
  317.45502 7.0 7
  323.09839 8.0 8
  331.16348 5.0 5
  335.17838 5.0 5
  336.73517 9.0 9
  337.18732 7.0 7
  339.20731 6.0 6
  347.12619 19.0 19
  347.14526 58.0 58
  347.16782 7.0 7
  348.1402 43.0 43
  352.20776 7.0 7
  354.15659 6.0 6
  357.1532 19.0 19
  357.16946 5.0 5
  363.14655 25.0 25
  363.17676 43.0 43
  365.17639 5.0 5
  377.83508 5.0 5
  379.11801 7.0 7
  379.16507 1000.0 999
  380.11453 6.0 6
  380.16562 280.0 280
  380.19913 5.0 5
  381.17926 40.0 40
  389.16391 12.0 12
  389.19217 14.0 14
  390.1908 18.0 18
  410.78268 7.0 7
  458.51968 7.0 7
  472.24954 25.0 25
  472.26804 9.0 9
  473.25922 8.0 8
  474.26553 6.0 6
  480.47156 6.0 6
  485.25458 5.0 5
  486.73776 7.0 7
  487.26202 17.0 17
  489.26117 5.0 5
  490.25351 32.0 32
  490.2738 59.0 59
  491.25143 7.0 7
  491.27136 41.0 41
  492.27588 11.0 11
  497.24963 23.0 23
  498.23053 11.0 11
  528.2677 9.0 9
  528.29919 6.0 6
  546.22192 13.0 13
  547.98236 7.0 7
  556.45111 14.0 14
  561.72095 6.0 6
  566.10608 7.0 7
  644.54272 6.0 6
  667.32562 22.0 22
  667.34802 17.0 17
  668.32269 11.0 11
  669.35974 11.0 11
  685.19904 5.0 5
  685.24121 8.0 8
  685.28491 7.0 7
  685.31396 75.0 75
  685.33649 186.0 186
  686.22327 8.0 8
  686.26508 8.0 8
  686.3244 28.0 28
  686.35651 70.0 70
  686.40015 7.0 7
  687.34351 42.0 42
  687.36603 23.0 23
  688.31775 6.0 6
  698.34344 10.0 10
  699.33997 71.0 71
  699.36774 37.0 37
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  700.35284 58.0 58
  700.37891 22.0 22
  701.35931 11.0 11
  701.38391 16.0 16
  717.25671 12.0 12
  717.29547 30.0 30
  717.35266 509.0 508
  717.37451 543.0 542
//