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MassBank Record: PR301582

Syrosingopine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR301582
RECORD_TITLE: Syrosingopine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Syrosingopine
CH$COMPOUND_CLASS: Yohimbine alkaloids
CH$FORMULA: C35H42N2O11
CH$EXACT_MASS: 666.724
CH$SMILES: CCOC(=O)OC1=C(OC)C=C(C=C1OC)C(=O)OC1CC2CN3CCC4=C(NC5=C4C=CC(OC)=C5)C3CC2C(C1OC)C(=O)OC
CH$IUPAC: InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3
CH$LINK: INCHIKEY ZCDNRPPFBQDQHR-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 6.720183
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 667.2861366

PK$SPLASH: splash10-014j-0427149000-df8fd30a0d7018728c50
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  148.07701 11.0 11
  174.09198 247.0 247
  175.0956 35.0 35
  176.10451 13.0 13
  178.08702 7.0 7
  181.04988 115.0 115
  182.05296 9.0 9
  188.1089 14.0 14
  190.08653 6.0 6
  192.10312 51.0 51
  204.10185 9.0 9
  209.07634 11.0 11
  209.08386 24.0 24
  210.08817 7.0 7
  215.1185 12.0 12
  224.12877 73.0 73
  225.13347 9.0 9
  236.12918 107.0 107
  237.13203 12.0 12
  242.14021 8.0 8
  253.07234 48.0 48
  254.07249 10.0 10
  254.13895 7.0 7
  276.13898 6.0 6
  322.14294 7.0 7
  333.16544 5.0 5
  334.15234 6.0 6
  336.15872 33.0 33
  337.16306 8.0 8
  348.16177 17.0 17
  365.18686 106.0 106
  366.18976 38.0 38
  368.18765 22.0 22
  380.18402 11.0 11
  397.1752 6.0 6
  397.21362 546.0 545
  398.21701 161.0 161
  399.21817 29.0 29
  426.15613 9.0 9
  462.18271 13.0 13
  492.19077 24.0 24
  494.20438 137.0 137
  495.19 11.0 11
  495.21045 31.0 31
  506.13968 6.0 6
  506.20325 388.0 388
  507.20587 122.0 122
  508.20349 17.0 17
  508.2244 14.0 14
  595.26636 9.0 9
  635.24127 11.0 11
  635.26349 34.0 34
  636.24884 8.0 8
  636.27441 15.0 15
  638.26099 7.0 7
  649.28583 7.0 7
  650.2688 12.0 12
  667.18298 6.0 6
  667.21088 11.0 11
  667.23804 5.0 5
  667.28821 1000.0 999
  667.36749 10.0 10
//

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