ACCESSION: MSBNK-BAFG-CSL23111010109
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Reserpine
CH$COMPOUND_CLASS: Natural_product; Pharmaceutical
CH$FORMULA: C33H40N2O9
CH$EXACT_MASS: 608.2734
CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
CH$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$LINK: CAS 50-55-5
CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 609.2807
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-052b-0839407000-13e551d981e4dd7967aa
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  131.075 4.3 12
  139.0763 4 11
  143.0743 4.7 13
  148.0766 6.4 19
  152.0478 5.2 15
  159.0691 7.9 23
  160.0762 8.9 26
  167.0716 9.4 27
  174.0918 131.5 391
  176.1075 5.2 15
  186.0917 4 11
  188.1077 8.8 26
  190.0858 3.5 10
  192.1019 25.5 75
  195.0651 211.4 629
  200.1071 10.4 30
  204.1011 11 32
  214.1101 3.9 11
  215.1172 7.9 23
  222.1104 3.9 11
  224.1267 25.3 75
  227.1184 3.9 11
  236.1272 56.5 168
  238.1213 6.6 19
  265.1321 4.5 13
  276.1387 6.6 19
  288.1368 6.9 20
  290.1142 3.4 10
  304.1332 5.2 15
  305.1576 5.5 16
  322.1414 6.3 18
  333.1581 8.1 24
  334.1416 4.3 12
  336.158 25.5 75
  348.157 13.3 39
  365.1849 81.3 242
  368.1829 19.1 56
  380.1843 7.3 21
  397.2106 271 806
  402.1504 3.7 11
  413.2058 5.5 16
  434.1791 11.5 34
  436.1955 30.1 89
  448.1944 149.8 445
  577.2498 45.3 134
  607.3465 9.5 28
  608.2527 3.4 10
  609.2779 335.6 999
//
