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MassBank Record: PR308887

Isoreserpin; LC-ESI-QTOF; MS2

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

ACCESSION: PR308887
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: Annotation level-1

CH$NAME: Isoreserpin
CH$COMPOUND_CLASS: 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.1
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 607.2661

PK$SPLASH: splash10-0a4i-0100039000-28d1fa750e38d8c98d22
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  93.99996 21.0 7
  121.99767 18.0 6
  137.02457 20.0 7
  137.99242 20.0 7
  147.35953 22.0 8
  152.04216 20.0 7
  167.06348 18.0 6
  167.07401 39.0 14
  169.01294 20.0 7
  171.06169 18.0 6
  181.01357 52.0 18
  182.0258 20.0 7
  196.07582 28.0 10
  197.03473 20.0 7
  197.04662 39.0 14
  197.05807 24.0 8
  197.06642 22.0 8
  211.06592 122.0 43
  311.88516 22.0 8
  333.13519 20.0 7
  346.14682 20.0 7
  352.10123 18.0 6
  365.12656 25.0 9
  365.14493 25.0 9
  366.15128 20.0 7
  378.10852 18.0 6
  380.16885 82.0 29
  404.14444 24.0 8
  415.19525 18.0 6
  498.85553 28.0 10
  563.73822 18.0 6
  577.20801 27.0 9
  577.22955 158.0 56
  578.24182 20.0 7
  579.22247 19.0 7
  588.15479 22.0 8
  592.24274 715.0 252
  593.245 156.0 55
  593.27698 20.0 7
  594.21521 23.0 8
  594.25586 36.0 13
  607.26361 2840.0 999
//

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