ACCESSION: MSBNK-BAFG-CSL23111010112
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-001i-1920000000-61afdbdd7e2f70a753e5
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  65.0455 4.6 34
  66.0533 2.8 20
  67.0602 2.4 17
  77.0445 25.2 187
  78.0511 5.3 39
  79.0591 7.7 57
  80.0542 1.7 12
  81.0389 18.7 139
  89.0427 5 37
  90.0509 3.4 25
  91.0585 16.5 122
  92.0301 4.2 31
  92.0537 1.9 14
  93.0364 2.6 19
  93.0609 3.5 26
  94.0082 2.1 15
  94.0452 3.5 26
  94.0697 2.2 16
  95.0531 3.3 24
  96.0611 5.9 43
  102.0485 2.3 17
  103.0572 14.2 105
  104.0541 7.1 52
  105.0378 2.5 18
  105.0603 4.3 32
  105.074 1.6 11
  106.0453 2.5 18
  106.0672 1.8 13
  107.0152 10.4 77
  107.0508 2.4 17
  108.024 2.1 15
  108.0595 3.1 23
  109.0309 13.1 97
  109.0675 2.7 20
  115.0566 35.1 261
  116.0604 11.2 83
  117.0604 30.6 227
  118.068 9.5 70
  119.05 1.5 11
  120.0844 1.6 11
  121.0311 16.3 121
  121.0663 2.1 15
  122.0384 9.5 70
  123.0463 1.9 14
  124.0538 4 29
  127.0552 5.9 43
  128.0575 10.6 78
  129.0654 6 44
  130.0672 134.2 999
  131.0747 119.3 888
  132.0476 10.2 75
  132.0823 3.8 28
  133.055 1.8 13
  137.0247 17.7 131
  139.0579 2 14
  139.0747 1.3 9
  140.0513 3.3 24
  141.0616 5.6 41
  142.0663 15.3 113
  143.0744 43.9 326
  144.0588 1.4 10
  144.0815 12.9 96
  145.0541 6.5 48
  145.0906 2.4 17
  146.0617 10.6 78
  147.0744 3.5 26
  151.0399 23.2 172
  152.0486 11.3 84
  153.0671 3.1 23
  154.0665 14.6 108
  155.0729 8.3 61
  156.0789 9.3 69
  157.0866 4.9 36
  158.0612 19.3 143
  159.0687 41.1 305
  160.0763 6.9 51
  164.0602 1.6 11
  165.0695 4.2 31
  166.0641 4.6 34
  167.0743 13.4 99
  168.0812 10 74
  169.0535 3.3 24
  169.0778 4 29
  170.0596 12.7 94
  170.0839 2.5 18
  171.0679 2.4 17
  172.0754 6.8 50
  173.0832 5.9 43
  174.0909 11.3 84
  177.0675 1.5 11
  178.0682 5.9 43
  179.0729 3.4 25
  180.0808 13.5 100
  181.0873 6.2 46
  182.0585 4.9 36
  182.0907 2.9 21
  183.067 5.3 39
  184.0749 7.5 55
  185.0787 1.8 13
  186.0896 2.9 21
  189.0692 2.2 16
  190.0679 2.4 17
  191.0722 7.8 58
  192.0805 11.2 83
  193.0862 9.4 69
  194.0951 6.7 49
  195.0683 4 29
  195.0986 1.9 14
  196.0757 5.5 40
  196.1035 1.7 12
  197.0782 2 14
  198.0852 2.8 20
  199.0862 2.3 17
  202.0785 3 22
  203.0752 4.4 32
  204.079 18.1 134
  205.0878 9.4 69
  206.0894 8.4 62
  207.0922 7.7 57
  208.0784 6.5 48
  208.0992 3.7 27
  209.0851 1.9 14
  210.0892 3.7 27
  215.08 2.1 15
  216.0812 4.4 32
  217.0884 13.3 99
  218.0958 11.2 83
  219.0733 2.2 16
  219.0976 5.7 42
  220.0752 8.7 64
  221.0763 4.8 35
  221.1061 3.2 23
  222.088 7.1 52
  223.0862 2.7 20
  224.1024 2.9 21
  228.0833 3 22
  229.0889 2.9 21
  230.0952 7.3 54
  231.1019 4.7 34
  232.0754 4.4 32
  232.105 3.4 25
  233.0817 2.4 17
  233.1072 2.1 15
  234.086 4.2 31
  235.0872 3 22
  236.0975 7.2 53
  237.1003 1.7 12
  241.0891 1.9 14
  242.0963 1.9 14
  243.1034 1.6 11
  244.0766 1.6 11
  244.1102 2.3 17
  245.0904 2.1 15
  246.0902 6.5 48
  247.0963 2.4 17
  248.1033 2.9 21
  249.1002 3.5 26
  250.1084 1.4 10
  251.1198 1.9 14
  254.0957 1.7 12
  260.1049 3.8 28
  261.105 1.7 12
  262.1176 2.2 16
//
