ACCESSION: MSBNK-BAFG-CSL23111010123
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-001i-1920000000-90d26a5889a070e95c5f
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  65.0451 4.7 34
  66.0531 3.5 25
  67.0611 2.6 19
  77.0448 22.5 166
  78.0513 5.3 39
  79.022 1.4 10
  79.0584 5 36
  80.0548 1.6 11
  81.0386 14.7 108
  89.0427 6.6 48
  90.0501 5.6 41
  91.0582 14.9 110
  92.0288 3.5 25
  93.038 1.5 11
  93.0619 2.4 17
  94.0086 2.5 18
  94.0447 3.4 25
  94.0692 1.6 11
  95.0528 3.7 27
  96.0605 3.1 22
  102.0491 2.1 15
  103.057 18 133
  104.053 10 73
  105.0364 1.9 14
  105.0612 4.5 33
  106.0681 1.6 11
  107.0151 9.9 73
  107.0524 1.5 11
  108.0227 1.9 14
  108.0586 2.1 15
  109.0317 11.2 82
  114.0484 1.6 11
  115.0564 34.2 252
  116.0589 10.1 74
  117.0596 27.4 202
  118.0673 8.7 64
  120.0829 1.5 11
  121.0299 16.3 120
  121.0659 2.2 16
  122.0379 5.6 41
  124.0545 2.2 16
  127.0565 3.7 27
  128.0568 12 88
  129.0647 5 36
  130.0667 135.1 999
  131.0742 91.1 673
  132.0468 7 51
  132.0815 2.4 17
  137.0242 11.4 84
  139.0534 2.8 20
  140.0509 2.8 20
  141.0581 4.7 34
  142.0656 16 118
  143.0735 34.3 253
  144.0602 1.4 10
  144.0809 11.1 82
  145.0532 5.1 37
  145.0911 1.9 14
  146.0599 7.4 54
  147.0728 1.8 13
  151.0403 17.2 127
  152.0528 9.4 69
  153.0679 3.4 25
  154.066 14.3 105
  155.0725 7.6 56
  156.078 7.6 56
  157.0878 2.3 17
  158.0601 14.5 107
  159.0682 24.2 178
  160.0757 3.5 25
  165.0687 4.8 35
  166.0645 4.9 36
  167.0726 16.3 120
  168.0809 9.6 70
  169.0534 2.2 16
  169.0806 2.1 15
  170.0585 10.1 74
  170.084 1.8 13
  171.0678 1.8 13
  172.0745 5.4 39
  173.0828 3.7 27
  174.0918 4.7 34
  176.0629 2.1 15
  177.0664 1.8 13
  178.0669 5.1 37
  179.0724 3.7 27
  180.0799 14.2 105
  181.0886 4.9 36
  182.0595 3.2 23
  182.0934 2 14
  183.0666 3.1 22
  183.0953 1.6 11
  184.0717 5.3 39
  189.0682 2.7 19
  190.0655 3.7 27
  191.0736 8.8 65
  192.0798 11.7 86
  193.0865 8.7 64
  194.095 5.4 39
  195.065 1.4 10
  195.0893 1.8 13
  196.0735 3.4 25
  198.0866 1.7 12
  199.0832 2 14
  202.0749 2.8 20
  203.0723 5.2 38
  204.0803 17.1 126
  205.0849 7.7 56
  206.0901 7.1 52
  207.09 9.2 68
  208.0824 6.5 48
  210.089 3 22
  215.0754 2.6 19
  216.0791 5.6 41
  217.0874 15 110
  218.0953 10.2 75
  219.0724 1.6 11
  219.0947 4.3 31
  220.0733 5.3 39
  220.1025 2.7 19
  221.0705 4.4 32
  221.1044 2.6 19
  222.0857 4.1 30
  223.0861 1.8 13
  227.0711 1.4 10
  228.0784 3.8 28
  229.0874 2.8 20
  230.0942 8 59
  231.0982 3.4 25
  232.0778 2.6 19
  232.108 2.4 17
  233.0866 2.7 19
  234.0864 3.9 28
  235.085 2.9 21
  236.0964 4.1 30
  237.0984 1.4 10
  241.0864 2.8 20
  242.0975 1.6 11
  245.0828 1.8 13
  246.0887 4.7 34
  247.0952 2.5 18
  248.1034 1.4 10
  249.0982 1.8 13
  257.087 1.4 10
  258.0901 1.5 11
  260.1044 1.4 10
//