ACCESSION: MSBNK-BAFG-CSL23111010118
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-00dj-0920000000-cec69d3fcae9b81303fa
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  77.044 8.2 36
  79.0594 9.4 41
  81.0386 6.9 30
  81.0749 4 17
  91.0582 10.3 45
  94.0471 3 13
  94.0695 4.7 20
  95.0532 3.3 14
  96.0611 8.5 37
  103.0576 3.4 15
  104.0593 2.3 10
  105.0715 3.4 15
  106.0671 2.7 11
  107.0513 3.5 15
  108.0598 5.2 22
  109.0305 3.3 14
  109.0678 13.6 60
  111.0469 4.2 18
  111.0837 2.8 12
  113.0639 2.9 12
  115.0567 13.1 57
  116.0641 3.6 15
  117.0674 12.2 53
  118.0681 5.7 25
  120.0824 3.8 16
  121.0302 4.4 19
  121.067 4.7 20
  122.0388 12.1 53
  124.0546 20.8 91
  128.0636 2.8 12
  129.0713 4.4 19
  130.0678 26.4 116
  131.0749 56.5 249
  132.0828 11.4 50
  133.0595 3.9 17
  134.0388 3.6 15
  136.077 2.5 11
  137.0257 8 35
  139.0773 34.6 152
  142.066 10.7 47
  143.0745 47.1 208
  144.0597 2.3 10
  144.0827 15.7 69
  145.0593 4.8 21
  145.0878 4 17
  146.0619 6.9 30
  146.0978 2.9 12
  147.0804 13.2 58
  148.0771 8.2 36
  149.0612 3.7 16
  151.0402 9.3 41
  152.0483 62.4 275
  154.0656 4.1 18
  155.074 2.5 11
  156.0828 3.3 14
  157.0901 3.2 14
  158.0622 10 44
  159.0692 105.5 465
  160.077 27.2 120
  161.0842 9.2 40
  162.0926 4.2 18
  167.0717 43.3 191
  168.0812 3.9 17
  169.0882 3.2 14
  170.0608 4.8 21
  172.0749 8.1 35
  173.0849 15.4 68
  174.0923 226.2 999
  181.0886 2.8 12
  183.0678 3.3 14
  184.0744 8.9 39
  185.0841 8.2 36
  186.0903 15 66
  187.0991 6.3 27
  188.1075 9.1 40
  190.0883 2.7 11
  192.1025 8.2 36
  193.0865 2.5 11
  195.0658 170.3 752
  196.0765 3 13
  197.0816 5.3 23
  198.0921 9.2 40
  199.0911 11.3 49
  200.1064 10.1 44
  201.1026 3.7 16
  204.0989 6.3 27
  205.0868 2.3 10
  206.0946 2.5 11
  208.076 3.1 13
  209.0839 2.4 10
  210.0931 8.4 37
  211.0991 4.9 21
  212.1004 7.1 31
  213.1014 3.9 17
  214.1101 3.4 15
  215.1187 3 13
  217.0872 2.8 12
  218.0971 3 13
  219.1037 3.2 14
  221.0819 3.4 15
  222.0894 7.1 31
  223.0967 7.4 32
  224.1065 12 52
  226.1198 2.9 12
  227.1166 6.6 29
  231.103 2.9 12
  232.0755 2.3 10
  233.085 3.4 15
  234.0922 6.3 27
  235.0977 5.3 23
  236.1024 9.2 40
  236.1253 3.7 16
  237.1077 8.7 38
  238.117 10.5 46
  239.1206 5.8 25
  244.1129 2.6 11
  246.092 6.9 30
  247.1 6.5 28
  248.1057 10.3 45
  249.1062 9.3 41
  250.1164 10.8 47
  251.1165 20.1 88
  252.1308 2.7 11
  253.1341 5 22
  258.0908 2.3 10
  260.1046 8.7 38
  261.1128 10.6 46
  262.1203 12.6 55
  263.1198 3.8 16
  264.1267 4.5 19
  265.1311 11.9 52
  272.1052 2.6 11
  273.1158 4.1 18
  274.1221 8.4 37
  275.1145 4.3 18
  276.1379 9.9 43
  277.1359 4.6 20
  288.1014 2.8 12
  288.1416 4.4 19
  289.1104 3.7 16
  290.115 2.6 11
  291.1508 4.1 18
  304.1331 3.1 13
  305.164 4.1 18
  322.1673 2.7 11
  350.1605 5.9 26
  365.1855 6.7 29
//
