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MassBank Record: PR304947

Isoreserpin; LC-ESI-QTOF; MS2

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

ACCESSION: PR304947
RECORD_TITLE: Isoreserpin; 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$NAME: Isoreserpin
CH$COMPOUND_CLASS: Yohimbine alkaloids
CH$FORMULA: C33H40N2O9
CH$EXACT_MASS: 608.688
CH$SMILES: COC1C(CC2CN3CCC4=C(NC5=C4C=CC(OC)=C5)C3CC2C1C(=O)OC)OC(=O)C1=CC(OC)=C(OC)C(OC)=C1
CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3
CH$LINK: INCHIKEY QEVHRUUCFGRFIF-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 6.098567
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 607.26610444783

PK$SPLASH: splash10-0a4i-0110039000-442f33f379ed092ade17
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  137.02293 33.0 33
  137.98975 7.0 7
  137.99332 17.0 17
  138.02551 8.0 8
  138.03548 7.0 7
  140.03012 8.0 8
  152.04042 13.0 13
  167.06133 9.0 9
  167.07497 26.0 26
  181.00882 20.0 20
  181.0174 19.0 19
  182.00723 7.0 7
  182.02563 7.0 7
  183.01762 7.0 7
  187.063 6.0 6
  196.03528 8.0 8
  196.0656 6.0 6
  197.04716 6.0 6
  199.10028 7.0 7
  211.06245 91.0 91
  216.27641 10.0 10
  236.07887 9.0 9
  240.68579 6.0 6
  249.10844 8.0 8
  349.14642 7.0 7
  380.17307 22.0 22
  383.17874 8.0 8
  392.14459 8.0 8
  393.13519 6.0 6
  395.19989 7.0 7
  404.1348 7.0 7
  420.16473 9.0 9
  421.20236 7.0 7
  485.17877 8.0 8
  489.20575 12.0 12
  500.18723 7.0 7
  516.22705 6.0 6
  533.9986 18.0 18
  562.19403 7.0 7
  577.22241 61.0 61
  578.19702 7.0 7
  578.23138 8.0 8
  579.22241 7.0 7
  592.23907 188.0 188
  593.12732 13.0 13
  593.23779 68.0 68
  594.23676 8.0 8
  598.89697 7.0 7
  607.26788 1000.0 999
//

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