ACCESSION: MSBNK-RIKEN-PR300355
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$SPLASH: splash10-00or-0039103600-4eb2915f7fb9e5405116
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  168.09097 9.0 9
  169.07419 7.0 7
  179.13303 6.0 6
  196.06764 9.0 9
  228.07382 5.0 5
  228.0838 12.0 12
  228.09998 54.0 54
  228.1091 34.0 34
  229.11688 11.0 11
  231.09238 9.0 9
  231.11131 5.0 5
  243.11198 6.0 6
  245.07936 10.0 10
  245.12807 336.0 336
  246.1261 37.0 37
  246.13852 22.0 22
  331.13193 8.0 8
  337.19498 6.0 6
  347.12967 50.0 50
  347.14618 39.0 39
  348.13098 7.0 7
  348.155 7.0 7
  351.19101 7.0 7
  351.21234 18.0 18
  352.21066 14.0 14
  359.19687 5.0 5
  363.11252 12.0 12
  363.17328 12.0 12
  364.18777 6.0 6
  379.1084 16.0 16
  379.16476 1000.0 999
  379.69003 5.0 5
  380.12686 8.0 8
  380.16776 226.0 226
  381.16049 16.0 16
  381.17249 17.0 17
  389.18475 17.0 17
  389.19675 8.0 8
  390.19089 31.0 31
  403.19214 5.0 5
  414.83029 5.0 5
  465.2168 5.0 5
  472.2533 29.0 29
  472.27802 17.0 17
  473.25787 10.0 10
  473.27716 7.0 7
  486.12048 7.0 7
  487.23917 7.0 7
  487.25705 6.0 6
  490.2583 32.0 32
  490.28238 27.0 27
  491.27634 56.0 56
  572.77338 6.0 6
  637.28033 5.0 5
  667.31183 15.0 15
  667.34583 20.0 20
  685.28955 12.0 12
  685.32806 138.0 138
  685.35266 129.0 129
  686.26843 6.0 6
  686.34583 152.0 152
  687.27142 6.0 6
  687.31165 6.0 6
  687.34875 60.0 60
  688.35999 7.0 7
  699.29901 9.0 9
  699.3205 22.0 22
  699.35468 90.0 90
  700.34534 19.0 19
  700.36877 48.0 48
  701.3515 6.0 6
  702.09564 5.0 5
  702.36151 5.0 5
  717.09003 5.0 5
  717.20941 9.0 9
  717.24677 13.0 13
  717.28113 21.0 21
  717.36493 999.0 998
//