ACCESSION: MSBNK-BAFG-CSL23111010115
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-053r-0920000000-a6de23c49d5f11a7b972
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
  65.0461 2.5 23
  66.0512 1.6 14
  67.06 1.7 15
  77.0444 16.4 152
  78.052 3.2 29
  79.0598 9.1 84
  80.0564 1.3 12
  81.0384 17.3 160
  81.0752 2.1 19
  89.043 2.3 21
  90.0525 1.5 13
  91.058 12.9 119
  92.0295 2.7 25
  93.0367 1.7 15
  93.0619 2.5 23
  94.0445 4.6 42
  94.07 3 27
  95.0533 3.7 34
  96.0609 8.7 80
  102.0501 1.2 11
  103.0568 8.7 80
  104.0521 3.2 29
  104.0661 1.6 14
  105.0364 3.6 33
  105.0664 5.2 48
  106.0448 2.9 26
  106.0672 2.3 21
  107.0153 5.5 51
  107.0528 2.4 22
  107.076 1.1 10
  108.0601 5.8 53
  109.031 8.8 81
  109.0671 5.6 51
  111.0463 1.4 12
  113.0629 1.7 15
  115.0566 23.9 221
  116.0627 6.2 57
  117.0617 21.2 196
  118.0672 5.9 54
  119.0513 1.4 12
  120.0822 1.9 17
  121.0305 12.2 113
  121.0664 2.7 25
  122.0386 11 102
  123.0465 2 18
  124.0535 10.9 101
  127.0563 4.6 42
  128.0611 7 64
  129.0689 4.6 42
  130.0672 79.2 734
  131.0748 107.7 999
  132.0492 6.9 64
  132.0831 4.9 45
  133.0548 2.5 23
  134.0381 2.5 23
  136.0778 1.4 12
  137.0249 17.5 162
  137.0636 1.1 10
  139.0771 7.6 70
  140.0524 1.6 14
  141.0634 2.6 24
  142.0669 11.5 106
  143.0744 52.6 487
  144.0579 3.1 28
  144.0817 14.8 137
  145.053 7.1 65
  145.0894 3.6 33
  146.0614 11.7 108
  146.0996 1.4 12
  147.0735 8 74
  148.0781 2.5 23
  151.0398 20.6 191
  152.0484 29 268
  153.0678 1.5 13
  154.066 8.6 79
  155.0734 5.9 54
  156.0809 6.1 56
  157.0888 3.4 31
  158.0611 20.1 186
  158.0937 1.2 11
  159.0688 76 704
  160.0759 11.2 103
  161.083 3 27
  162.0961 1.1 10
  165.0697 2.2 20
  166.0673 2 18
  167.0731 12.6 116
  168.0809 5.5 51
  169.0537 2.3 21
  169.0865 2.6 24
  170.0609 11.4 105
  171.0661 2.7 25
  172.0763 8.7 80
  173.0841 10.7 99
  174.0913 38.3 355
  178.069 2.5 23
  180.0816 7.3 67
  181.0881 6.4 59
  182.0587 5.5 51
  182.0955 1.4 12
  183.0689 5.3 49
  183.095 1.6 14
  184.0742 10.1 93
  184.1013 1.4 12
  185.0829 2.8 25
  186.0895 5.5 51
  187.0988 1.9 17
  189.0737 1.4 12
  190.0759 1.6 14
  191.0725 4.3 39
  192.0805 6.7 62
  193.0885 5.2 48
  194.0953 5.6 51
  195.067 11.4 105
  195.1019 1.4 12
  196.0756 5.7 52
  197.0792 4.3 39
  198.0896 5 46
  199.0885 4.8 44
  200.105 1.1 10
  202.0812 1.1 10
  203.0826 1.7 15
  204.0794 9.5 88
  205.0884 6.8 63
  206.0933 6.6 61
  207.0939 5.1 47
  208.0757 7 64
  208.0985 3.1 28
  209.0805 3.6 33
  210.093 6.3 58
  211.1023 1.4 12
  212.0982 1.7 15
  213.1044 1.4 12
  215.0766 1.3 12
  216.08 2.7 25
  217.0883 8.3 76
  218.0959 8.5 78
  219.0743 2.7 25
  219.1008 4.9 45
  220.0754 4.3 39
  220.1045 3.3 30
  221.0793 4.7 43
  221.1044 3.5 32
  222.0896 7.9 73
  222.1132 2.1 19
  223.0907 4.7 43
  224.1054 5.6 51
  225.1011 1.3 12
  228.0813 1.4 12
  229.0871 1.6 14
  230.0949 6.3 58
  231.1035 4 37
  232.0782 5.2 48
  232.112 3.1 28
  233.0828 4 37
  233.1076 3.2 29
  234.0892 8.6 79
  235.0878 4.7 43
  236.0978 10.1 93
  237.1009 2.5 23
  238.1153 1.7 15
  239.1166 2.2 20
  241.0868 1.2 11
  242.0963 2 18
  243.1052 1.6 14
  244.1108 2.3 21
  245.0798 2.2 20
  246.0898 10.7 99
  247.0971 5.7 52
  248.1023 4.7 43
  249.1005 6.2 57
  250.1065 4.2 38
  251.1175 8.2 76
  256.1124 1.4 12
  257.089 1.1 10
  258.0915 3.4 31
  259.0994 1.4 12
  260.106 6.6 61
  261.1122 3.5 32
  262.1186 4.4 40
  263.1116 1.2 11
  265.1349 1.7 15
  272.1033 1.9 17
  273.1137 1.4 12
  274.0936 1.3 12
  274.1206 2 18
  275.1173 1.8 16
  276.1016 1.1 10
  276.1321 1.7 15
  277.1326 1.3 12
  289.1301 1.5 13
  290.1387 1.5 13
//