ACCESSION: MSBNK-BAFG-CSL23111010119
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-05ai-0920000000-56abc3df994ad07e456c
PK$NUM_PEAK: 200
PK$PEAK: m/z int. rel.int.
  65.0454 2 16
  66.0525 1.3 10
  67.0604 1.3 10
  77.0439 16.4 137
  78.0523 3 25
  79.0588 11.8 99
  80.0551 1.5 12
  81.0385 17.2 144
  81.075 4 33
  89.0434 1.8 15
  91.0582 15.9 133
  92.0302 2.6 21
  92.0549 1.7 14
  93.0369 1.8 15
  93.0608 3.2 26
  94.0454 4.8 40
  94.0687 4.1 34
  95.0523 4.1 34
  96.0615 11.5 96
  103.0574 7.3 61
  104.0533 2.9 24
  105.037 2 16
  105.0661 4.5 37
  106.0441 2.7 22
  106.068 2.8 23
  107.0163 4.3 36
  107.0514 3.2 26
  107.0747 1.3 10
  108.06 6.6 55
  108.08 1.2 10
  109.0301 4.1 34
  109.067 10.8 90
  111.0468 2.2 18
  111.0828 1.9 15
  113.0621 2.8 23
  115.0563 23.2 194
  116.0627 7 58
  117.0616 20.8 174
  118.0673 7.1 59
  119.0516 1.5 12
  119.0763 2.1 17
  120.0842 2.9 24
  121.0308 11.5 96
  121.0679 3.8 31
  122.0382 16.2 136
  123.0452 2.9 24
  124.0544 21.2 178
  127.0561 3.8 31
  128.0612 5.8 48
  129.0708 5.4 45
  130.0671 65.3 548
  131.0747 118.1 992
  132.0465 4 33
  132.0593 2.4 20
  132.0821 8.2 68
  133.0582 4 33
  134.0374 4.2 35
  136.0775 2.2 18
  137.0245 17.8 149
  139.0766 18.6 156
  141.0607 2.2 18
  142.0656 13.5 113
  143.0742 68.8 578
  144.0817 18.9 158
  145.0537 8.4 70
  145.0884 4.9 41
  146.0619 13 109
  146.097 2.9 24
  147.0737 12.1 101
  148.0753 5.9 49
  149.0609 1.8 15
  151.0403 22.2 186
  152.0479 45.3 380
  154.0667 6.4 53
  155.0735 4.9 41
  156.0802 6.5 54
  157.0694 1.6 13
  157.089 4.5 37
  158.0609 19.1 160
  159.0689 118.9 999
  160.076 17.4 146
  161.0832 4.9 41
  162.0929 2.7 22
  165.0685 1.5 12
  166.0684 2.2 18
  167.072 18.9 158
  168.0815 6.4 53
  169.0546 1.2 10
  169.0863 3.9 32
  170.0594 10.3 86
  171.0674 2.4 20
  172.0758 11.1 93
  173.0836 18.3 153
  174.0628 1.2 10
  174.0917 92.9 780
  178.0725 1.7 14
  179.0725 1.9 15
  180.081 5.4 45
  181.0879 5.9 49
  182.0608 3.9 32
  182.0919 3 25
  183.0682 5.7 47
  183.0939 1.7 14
  184.0752 12.6 105
  185.0814 7.1 59
  186.0905 9.7 81
  187.0977 2 16
  188.1103 2.5 21
  191.0739 2.7 22
  192.0808 5.8 48
  193.0863 5.4 45
  194.0801 1.2 10
  194.0956 3.4 28
  195.0655 34.1 286
  195.1027 1.8 15
  196.0755 6.1 51
  197.0815 5.6 47
  198.0899 7.7 64
  199.0881 10.1 84
  200.1025 3.8 31
  201.1047 1.6 13
  202.0781 1.3 10
  204.0804 8.4 70
  205.0889 7 58
  206.0928 5.6 47
  207.0968 4.3 36
  208.0757 6.9 57
  208.0981 2.4 20
  209.0793 4.3 36
  209.1085 1.5 12
  210.0902 8.9 74
  211.0955 3 25
  212.0976 4 33
  213.0997 2.5 21
  216.0774 1.3 10
  217.0884 6.1 51
  218.0957 8.8 73
  219.072 2.2 18
  219.1031 4.6 38
  220.073 7.2 60
  220.1042 2.7 22
  221.0801 5.5 46
  221.1079 1.9 15
  222.0907 11.4 95
  223.0934 7.4 62
  224.1064 8.1 68
  225.1012 2.7 22
  227.1167 2 16
  229.0887 2 16
  230.0953 7.3 61
  231.1024 4.9 41
  232.0752 4.5 37
  232.1099 3.1 26
  233.0834 7.3 61
  233.1209 2 16
  234.09 9 75
  235.0933 6.8 57
  236.0987 13.8 115
  237.1043 5.9 49
  238.1175 3.6 30
  239.1201 2.8 23
  241.0892 1.6 13
  242.0957 2.7 22
  243.1017 1.7 14
  244.0773 1.6 13
  244.1113 4.1 34
  245.083 2.3 19
  245.123 1.3 10
  246.089 10.9 91
  247.098 8.7 73
  248.1035 11.8 99
  249.1023 8.5 71
  250.1103 9.3 78
  251.118 11.9 99
  252.1281 1.5 12
  253.1334 1.4 11
  256.1119 1.7 14
  257.0825 1.5 12
  258.0887 4.8 40
  259.0971 3.6 30
  260.0772 1.2 10
  260.1054 8.8 73
  261.1093 8.1 68
  262.1207 8.4 70
  263.117 2.6 21
  264.1217 4.4 36
  265.1335 4.6 38
  272.107 3.4 28
  273.1107 3.3 27
  274.0886 2.2 18
  274.1163 4.5 37
  275.1133 2.9 24
  276.1307 3.3 27
  277.1309 2.9 24
  278.1133 1.3 10
  288.1306 1.7 14
  289.1353 2 16
  290.1425 1.7 14
  291.1509 1.4 11
  306.11 1.3 10
//
