ACCESSION: MSBNK-BAFG-CSL23111010110
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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-e25d39734967b0ea13d1
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
  65.0454 4.1 29
  66.0528 2.5 18
  67.061 2.3 16
  77.0443 22.7 163
  78.0513 4.4 31
  79.0594 10.3 74
  80.0548 3.2 23
  81.0385 21 151
  81.0757 1.9 13
  89.0435 3.8 27
  90.0513 2.5 18
  91.0581 16.8 121
  92.0294 3.7 26
  93.0383 1.8 13
  93.061 2.8 20
  94.0108 1.4 10
  94.0447 5.5 39
  94.0691 2.1 15
  95.0525 5.2 37
  96.0608 7.7 55
  102.0488 1.8 13
  103.0577 12.2 88
  104.0556 6.2 44
  105.0349 2.8 20
  105.0628 5 36
  106.0443 2.7 19
  106.0685 3 21
  107.0154 8.5 61
  107.0508 2.9 20
  108.06 4.6 33
  109.0313 11 79
  109.0662 4 28
  115.0567 28.6 206
  116.0621 9.6 69
  117.0597 25.5 184
  118.0666 7.4 53
  119.0506 1.5 10
  120.0814 1.8 13
  121.0302 13.6 98
  121.0662 3.4 24
  122.038 11.5 83
  123.0468 3.1 22
  124.0542 7.1 51
  127.055 4.9 35
  128.0595 9.6 69
  129.0589 2.1 15
  129.0702 2.9 20
  130.0667 113 816
  131.0745 138.3 999
  132.0474 7.8 56
  132.0824 4.9 35
  133.0527 2.4 17
  134.0373 1.9 13
  137.025 20.6 148
  139.0552 1.6 11
  139.0765 4.1 29
  140.0498 1.5 10
  141.0587 4.3 31
  142.0662 13.9 100
  143.0742 56.4 407
  144.058 2.4 17
  144.0816 15.3 110
  145.0535 7.5 54
  145.0897 4.2 30
  146.0609 11.4 82
  146.0986 1.4 10
  147.0732 6.1 44
  148.0776 2.1 15
  151.0398 24 173
  152.0482 19.4 140
  153.068 3 21
  154.0662 12.4 89
  155.0739 7.3 52
  156.079 10.1 72
  157.0879 4.4 31
  158.0609 20.7 149
  159.0687 68 491
  160.0762 8.8 63
  165.0688 3.5 25
  166.0674 2.6 18
  167.0735 13.7 98
  168.0813 9.8 70
  169.0548 1.8 13
  169.0821 3.3 23
  170.0605 13 93
  171.0673 3.7 26
  172.0762 8.4 60
  173.0838 10.4 75
  174.0917 23.1 166
  178.0652 1.7 12
  179.0753 3 21
  180.0806 10.1 72
  181.088 6.6 47
  182.0576 4.5 32
  182.0861 3.5 25
  183.0692 4.7 33
  184.0742 10 72
  184.0992 1.4 10
  185.0829 3 21
  186.0891 4.4 31
  189.0728 2.2 15
  191.0733 6.8 49
  192.0802 11 79
  193.0861 7 50
  194.0944 8.2 59
  195.0654 7 50
  196.0741 7.6 54
  197.076 2.7 19
  198.091 3.4 24
  199.0871 5.3 38
  202.0783 2.5 18
  203.0776 3.2 23
  204.081 14.3 103
  205.0877 8.4 60
  206.063 1.6 11
  206.0945 7.2 52
  207.0914 8 57
  208.0761 6.8 49
  208.1005 3.3 23
  209.0863 2.3 16
  210.0888 5.2 37
  212.0987 1.7 12
  213.1008 1.4 10
  215.0802 1.9 13
  216.0815 3.7 26
  217.0882 13.4 96
  218.0971 11.9 85
  219.0965 9.7 70
  220.0773 9.3 67
  221.0821 8.5 61
  222.0906 8.7 62
  223.0908 5 36
  224.1045 4.9 35
  228.0803 2.5 18
  229.0883 2.1 15
  230.0966 8.7 62
  231.1041 4.2 30
  232.0748 5.5 39
  232.1092 3.1 22
  233.0829 3.8 27
  233.1135 2.6 18
  234.0881 7 50
  235.0883 6.3 45
  236.0945 9.8 70
  237.1003 2.6 18
  238.1073 2.1 15
  241.0885 2.5 18
  242.0946 2.6 18
  243.1033 2.3 16
  244.0756 1.5 10
  244.1086 2.8 20
  245.0871 3.3 23
  246.0889 10.8 78
  247.0953 5.1 36
  248.1061 3.5 25
  249.0981 5.2 37
  250.1075 3.3 23
  251.1177 4.1 29
  254.0962 1.7 12
  258.0889 2.9 20
  259.0986 1.8 13
  260.1031 4.6 33
  261.1118 1.5 10
  262.1035 3.5 25
  262.1189 1.8 13
  263.1162 1.4 10
  264.0965 1.6 11
  274.1205 1.6 11
//
