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MassBank Record: MSBNK-RIKEN-PR305241

Reserpic acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR305241
RECORD_TITLE: Reserpic acid; 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$NAME: Reserpic acid
CH$COMPOUND_CLASS: Corynanthean-type alkaloids
CH$FORMULA: C22H28N2O5
CH$EXACT_MASS: 400.475
CH$SMILES: COC1C(O)CC2CN3CCC4=C(NC5=C4C=CC(OC)=C5)C3CC2C1C(O)=O
CH$IUPAC: InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)
CH$LINK: INCHIKEY JVHNBFFHWQQPLL-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 3.89345
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 399.19254554783

PK$SPLASH: splash10-0592-0019000000-c8ecc3051cef26e5ee84
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  158.05724 16.0 16
  169.05376 27.0 27
  170.06816 9.0 9
  171.05396 11.0 11
  171.07751 10.0 10
  172.07564 17.0 17
  173.5295 9.0 9
  174.20953 7.0 7
  183.05779 8.0 8
  184.06055 12.0 12
  184.07062 12.0 12
  185.06746 41.0 41
  185.08049 8.0 8
  186.07072 10.0 10
  196.06148 7.0 7
  198.06953 10.0 10
  198.08354 12.0 12
  199.08327 50.0 50
  199.09534 10.0 10
  200.0882 8.0 8
  210.67619 7.0 7
  211.0936 9.0 9
  223.07971 8.0 8
  236.09392 12.0 12
  236.10374 10.0 10
  237.09702 18.0 18
  237.10936 9.0 9
  248.11624 15.0 15
  249.10336 7.0 7
  250.10754 8.0 8
  262.11206 19.0 19
  266.1152 18.0 18
  267.923 11.0 11
  268.17767 8.0 8
  274.10699 11.0 11
  276.11441 8.0 8
  278.11996 10.0 10
  289.1312 17.0 17
  290.14499 74.0 74
  290.15802 18.0 18
  290.87027 13.0 13
  291.14975 34.0 34
  298.41129 10.0 10
  305.16357 163.0 163
  306.1651 33.0 33
  307.14258 17.0 17
  308.15186 537.0 536
  309.15311 26.0 26
  309.16553 45.0 45
  310.14304 13.0 13
  310.16742 9.0 9
  321.17065 21.0 21
  323.17517 540.0 539
  323.1944 31.0 31
  324.17599 97.0 97
  324.18878 44.0 44
  325.18115 9.0 9
  339.18085 10.0 10
  340.18161 108.0 108
  341.16785 7.0 7
  341.18137 27.0 27
  344.19644 7.0 7
  355.20132 60.0 60
  356.19949 9.0 9
  356.21982 18.0 18
  358.21561 9.0 9
  399.10083 11.0 11
  399.19089 1000.0 999
//

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