ACCESSION: MSBNK-RIKEN-PR300365
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$SPLASH: splash10-014i-0012001900-f8c0495a8f5b1ce0b6cb
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  168.0853 5.0 5
  228.10098 26.0 26
  228.1104 9.0 9
  245.10394 8.0 8
  245.12604 98.0 98
  246.13017 18.0 18
  287.18396 6.0 6
  347.13901 42.0 42
  347.15616 6.0 6
  348.12799 8.0 8
  348.1517 12.0 12
  351.18381 5.0 5
  351.21222 7.0 7
  357.16299 13.0 13
  379.16675 180.0 180
  380.1553 16.0 16
  380.17151 38.0 38
  381.15961 6.0 6
  389.18018 6.0 6
  472.25827 19.0 19
  473.2731 5.0 5
  490.24667 9.0 9
  490.26859 18.0 18
  491.26633 13.0 13
  667.33112 9.0 9
  685.33453 58.0 58
  685.36029 16.0 16
  686.32416 6.0 6
  686.35571 11.0 11
  687.35254 7.0 7
  699.36523 16.0 16
  700.34216 6.0 6
  701.38196 6.0 6
  702.35754 6.0 6
  716.33936 15.0 15
  717.24872 12.0 12
  717.28271 10.0 10
  717.36707 1000.0 999
//