ACCESSION: MSBNK-BAFG-CSL23111010121
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-05gi-0920000000-9cf5764f8017dcc57d22
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
  65.0436 1.8 12
  77.0441 11.1 76
  79.0594 8.9 60
  81.0382 9.4 64
  81.0742 3.6 24
  91.0583 12.1 82
  92.0288 1.5 10
  93.0602 1.5 10
  94.0447 3.6 24
  94.0689 4.2 28
  95.0524 3.3 22
  96.0608 11.2 76
  103.0579 5 34
  105.0355 1.5 10
  105.0729 3.1 21
  106.0447 2 13
  106.0675 2.9 19
  107.0158 1.9 13
  107.053 4.1 28
  108.0594 5.4 37
  109.0312 2.9 19
  109.0678 12.4 84
  111.0467 2.7 18
  111.0839 2.5 17
  113.0625 2.8 19
  115.0567 17.1 117
  116.0644 4.5 30
  117.0638 13.7 93
  118.0677 6 41
  119.0845 1.6 10
  120.0819 3.5 23
  121.0299 7.1 48
  121.0666 4.2 28
  122.0382 15.4 105
  123.0461 2.4 16
  124.0539 21.8 149
  127.0558 2.8 19
  128.0625 2.6 17
  129.0711 5.6 38
  130.0667 42.2 289
  131.0747 86.9 595
  132.0479 2.1 14
  132.082 9.9 67
  133.0537 2 13
  134.0379 3.2 21
  136.0759 1.8 12
  137.0246 12.5 85
  137.0595 1.8 12
  139.0775 24.9 170
  141.0656 2.1 14
  142.0668 11.7 80
  143.0744 57.9 396
  144.0815 16.2 110
  145.0527 5.6 38
  145.0894 4.3 29
  146.061 9.6 65
  146.0981 2.5 17
  147.0778 13.5 92
  148.0767 6.3 43
  149.06 2.7 18
  151.0405 14.7 100
  152.0478 53.3 365
  154.0651 6 41
  155.0739 2.8 19
  156.0808 4.5 30
  157.0888 4 27
  158.0613 13.4 91
  159.0689 116.9 800
  160.0768 18.8 128
  161.0611 1.6 10
  161.0831 7.1 48
  162.0923 4.2 28
  165.0609 1.9 13
  167.0712 26.2 179
  168.0816 3.8 26
  169.0857 2.6 17
  170.0604 9 61
  171.0669 3.1 21
  172.0752 8.8 60
  173.0845 15.8 108
  174.092 145.8 999
  180.0813 2.9 19
  181.0895 2.9 19
  182.059 2.8 19
  183.069 3.6 24
  184.0759 10.5 71
  185.0816 6.9 47
  186.0904 9.9 67
  187.0995 3.9 26
  188.1066 5 34
  191.0709 1.5 10
  192.0787 3.4 23
  192.1001 3 20
  193.0895 3.5 23
  194.0946 1.8 12
  195.0652 77.7 532
  196.0764 7.7 52
  197.0828 6 41
  198.0898 8.9 60
  199.0873 11.2 76
  200.1036 6.9 47
  201.1011 2.3 15
  204.0793 4 27
  204.0999 1.8 12
  205.0896 4.2 28
  206.0933 4.3 29
  207.1059 1.7 11
  208.0756 4.3 29
  208.1001 1.5 10
  209.0867 3 20
  210.0897 8.1 55
  211.0981 4 27
  212.0982 6.2 42
  213.1005 3.6 24
  214.1086 1.9 13
  217.0895 4.2 28
  218.0963 5.3 36
  219.1041 4.1 28
  220.075 4.1 28
  221.0839 5.3 36
  222.0899 10.6 72
  223.0915 8.1 55
  224.1039 10.8 74
  225.1038 3.1 21
  226.119 2.4 16
  227.1163 3 20
  230.0959 4.1 28
  231.102 3.2 21
  232.0758 3.8 26
  232.1126 2.5 17
  233.0841 3.7 25
  233.12 1.7 11
  234.0915 9.7 66
  235.0953 5.4 37
  236.1001 11.8 80
  237.1038 7.8 53
  238.1179 6.6 45
  239.1162 4.2 28
  241.0882 1.5 10
  242.0954 2.1 14
  244.1098 3.2 21
  245.1181 2.2 15
  246.092 9.2 63
  247.1001 7.6 52
  248.1045 10 68
  249.1006 9.9 67
  250.1126 9.5 65
  251.116 16.4 112
  252.1214 1.7 11
  253.131 2.4 16
  258.0926 3.7 25
  259.101 3 20
  260.1049 10 68
  261.1132 8.1 55
  262.12 11.6 79
  263.1207 4 27
  264.1031 2.7 18
  264.1249 3.2 21
  265.1328 7.6 52
  266.1365 1.9 13
  272.1028 2 13
  273.1164 3.9 26
  274.1217 7.1 48
  275.1152 2 13
  276.1323 6.4 43
  277.132 2.2 15
  278.1174 1.9 13
  288.1056 1.9 13
  288.1357 2.1 14
  289.1293 2.4 16
  290.1416 1.7 11
  291.1368 2.5 17
  305.1636 2.3 15
  306.1095 2.3 15
  322.1572 1.5 10
  350.1567 2.4 16
  365.1791 1.6 10
//
