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MassBank Record: MSBNK-RIKEN-PR308882

Reserpic acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR308882
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: Annotation level-1

CH$NAME: Reserpic acid
CH$COMPOUND_CLASS: 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.89
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 399.19255

PK$SPLASH: splash10-052b-0119000000-a105c623790fc01b86fa
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  157.05156 19.0 7
  158.05768 18.0 7
  159.05006 21.0 8
  163.77333 20.0 8
  170.04858 30.0 11
  170.06102 119.0 45
  172.07497 20.0 8
  183.07187 21.0 8
  184.06352 114.0 43
  184.07652 37.0 14
  185.0553 28.0 11
  185.07315 230.0 88
  186.06985 60.0 23
  196.06461 19.0 7
  197.06897 20.0 8
  199.07846 18.0 7
  199.088 127.0 48
  200.08751 66.0 25
  201.02895 18.0 7
  201.09018 20.0 8
  212.10019 45.0 17
  213.09753 46.0 18
  236.08443 23.0 9
  236.09816 24.0 9
  237.10291 21.0 8
  248.11011 39.0 15
  250.1086 20.0 8
  251.11063 20.0 8
  253.45161 33.0 13
  262.1236 19.0 7
  266.10748 23.0 9
  269.75342 18.0 7
  278.1163 31.0 12
  288.1167 65.0 25
  289.12289 86.0 33
  289.14902 20.0 8
  290.14093 440.0 168
  291.13092 27.0 10
  291.14871 84.0 32
  292.1189 22.0 8
  305.11993 22.0 8
  305.164 360.0 137
  305.18036 42.0 16
  306.16211 43.0 16
  306.1759 39.0 15
  307.14404 22.0 8
  307.15842 19.0 7
  308.15118 1229.0 468
  308.18164 23.0 9
  309.15475 209.0 80
  309.16495 60.0 23
  310.13074 22.0 8
  310.15417 20.0 8
  321.16714 23.0 9
  323.17612 1264.0 481
  324.18094 246.0 94
  325.17984 24.0 9
  325.1926 19.0 7
  331.82239 26.0 10
  340.1778 193.0 73
  341.16479 18.0 7
  342.18549 20.0 8
  355.19958 175.0 67
  356.20575 57.0 22
  362.18704 18.0 7
  399.19138 2624.0 999
//

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