ACCESSION: MSBNK-BAFG-CSL23111010120
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-0002-0924100000-723815f6a60f6b743170
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  131.0743 6.9 11
  139.0765 6 10
  143.0741 7.8 13
  148.0766 13.1 22
  152.0475 8.7 15
  159.068 15.3 26
  160.0764 18 31
  162.0916 6.3 10
  167.0704 16 27
  174.0915 388.1 672
  176.1058 7.4 12
  186.0916 7.7 13
  188.1069 17.8 30
  190.0855 6.7 11
  192.1025 52.6 91
  195.0648 576.7 999
  200.1065 21 36
  201.1027 6.1 10
  204.1026 19.9 34
  212.1069 6.7 11
  214.1094 6 10
  215.1163 13.2 22
  222.1115 7.5 12
  224.1272 39.6 68
  227.1177 7.3 12
  236.1269 97.6 169
  238.1211 10.7 18
  250.1196 5.8 10
  253.131 7.3 12
  262.1215 6.2 10
  265.1303 7.4 12
  276.1376 15.3 26
  288.1369 12.5 21
  290.1179 6.9 11
  304.1296 11.8 20
  305.1642 8.5 14
  316.1327 6 10
  322.1404 11.5 19
  333.156 14.9 25
  334.1438 7.7 13
  336.1577 47.6 82
  348.1554 22.3 38
  365.1841 135.4 234
  368.1815 26.3 45
  380.1865 7.2 12
  397.2112 266.7 461
  402.1532 6.8 11
  413.208 6.5 11
  434.1775 16 27
  436.1935 25.4 43
  448.1951 201.8 349
  577.256 32.5 56
  609.2781 114.8 198
//
