ACCESSION: MSBNK-BAFG-CSL23111010111
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-006t-0921000000-d37952f4f9a0585e765e
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  109.0677 5.5 14
  111.0467 4.6 11
  115.0564 4.1 10
  117.0686 4.5 11
  120.0832 5.1 13
  124.0547 5.9 15
  130.0665 8 20
  131.0749 16.8 42
  132.0825 8 20
  139.0773 16 40
  142.0673 4.2 10
  143.074 16.6 42
  144.082 9.8 25
  147.0795 8.3 21
  148.0766 11.9 30
  152.0473 20.3 51
  159.0696 39.7 101
  160.0762 24.1 61
  161.0845 8.4 21
  162.0915 6.3 16
  167.0705 31 79
  172.076 6.2 15
  173.0842 5.9 15
  174.0916 318.3 812
  176.1071 4.8 12
  185.0834 4.5 11
  186.0911 11.7 29
  188.1075 17.5 44
  190.0849 5.6 14
  192.1014 33.2 84
  195.0653 391.2 999
  198.0912 5.8 14
  199.0968 8.1 20
  200.1066 19.8 50
  201.1036 5.1 13
  204.1023 16 40
  210.0895 6.2 15
  212.1063 6.3 16
  214.111 9.9 25
  215.1182 8.5 21
  224.1081 4.8 12
  224.1259 13.6 34
  226.1241 4.7 12
  227.1183 7.8 19
  236.1262 49.7 126
  237.111 6.7 17
  238.12 11.6 29
  248.106 6.3 16
  249.11 4.4 11
  250.1208 8.6 21
  251.119 11.8 30
  253.1319 7.3 18
  261.1135 5.2 13
  262.1187 10.3 26
  264.1313 6 15
  265.1331 11.4 29
  266.1359 5.7 14
  274.1192 7.8 19
  276.1375 18.8 48
  277.1388 6.4 16
  288.1383 10.5 26
  289.132 7.1 18
  290.1162 8 20
  304.1318 13.5 34
  305.1621 8.2 20
  316.1338 4.6 11
  322.1415 7.1 18
  333.1559 10.1 25
  336.1585 24 61
  348.1571 8.1 20
  350.1622 8.9 22
  365.1854 62.7 160
  368.1464 4.1 10
  368.1805 4.5 11
  382.183 5.5 14
  397.2111 50.1 127
  402.1592 4.3 10
  434.175 3.9 9
  448.1955 31.2 79
//
