ACCESSION: MSBNK-BAFG-CSL23111010108
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-001i-1910000000-f03d0adfffc2ad165771
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  65.0456 5.5 53
  66.0528 3.3 31
  67.0602 1.8 17
  77.0442 23.4 226
  78.0513 5.9 57
  79.0234 1.4 13
  79.0591 4 38
  80.0538 1.4 13
  81.0384 11.5 111
  89.0429 5.8 56
  90.0512 5.4 52
  91.0585 12.8 124
  92.0291 4.4 42
  92.0522 1.2 11
  93.0369 1.5 14
  93.0608 2.2 21
  94.0089 3.4 32
  94.045 2.5 24
  94.0685 1.2 11
  95.0529 2.7 26
  96.0611 1.4 13
  102.0502 2.7 26
  103.0578 17.3 167
  104.0529 8.1 78
  105.0373 1.5 14
  105.0614 3.5 33
  106.0687 1.2 11
  107.0166 8.3 80
  108.0227 1.7 16
  108.0615 1.4 13
  109.0305 9.5 92
  114.0503 1.2 11
  115.0567 28.2 273
  116.0586 10 96
  117.0602 21.4 207
  118.068 7.7 74
  121.031 10.9 105
  121.0649 1.2 11
  122.04 3.7 35
  127.0561 5.1 49
  128.0568 10.9 105
  129.0616 1.6 15
  129.0729 1.4 13
  130.0673 103.1 999
  131.0515 1.6 15
  131.0747 60.2 583
  132.0449 6.1 59
  132.082 1.3 12
  137.0245 7.9 76
  139.0549 1.8 17
  140.0534 3.3 31
  141.0604 5.3 51
  142.0666 13.3 128
  143.0744 21.6 209
  144.0573 1.4 13
  144.0828 6.8 65
  145.0551 3.3 31
  145.0905 1.1 10
  146.0605 3.8 36
  151.0396 11.6 112
  152.0624 6.7 64
  153.065 2.9 28
  154.0657 13.5 130
  155.0716 6.7 64
  156.0796 6.8 65
  158.0612 8.8 85
  159.0692 10.6 102
  160.0784 2 19
  164.0617 1.2 11
  165.0721 5.2 50
  166.0655 4.4 42
  167.0736 12.9 124
  168.0804 7.9 76
  169.0566 1.1 10
  169.0787 3.2 31
  170.0592 7.7 74
  171.0711 1.5 14
  172.0764 2.2 21
  173.0848 2.1 20
  174.0926 2.5 24
  176.0609 2.7 26
  177.0668 2.1 20
  178.0682 4.7 45
  179.0748 2.9 28
  180.0813 10.7 103
  181.0876 3.8 36
  182.0601 1.9 18
  182.0868 1.7 16
  183.0676 1.7 16
  184.0754 2 19
  189.0725 3.4 32
  190.067 3.9 37
  191.0737 9.8 94
  192.0821 10.1 97
  193.0824 5.9 57
  194.0918 5.3 51
  195.0954 2.4 23
  196.0772 2.1 20
  197.0742 1.2 11
  199.0925 1.2 11
  202.0749 3.7 35
  203.0745 4.9 47
  204.0809 15.3 148
  205.0877 6.4 62
  206.0889 7 67
  207.092 6.5 62
  208.0786 2.3 22
  208.0999 1.2 11
  210.0943 1.2 11
  215.0794 2.1 20
  216.0808 6.2 60
  217.0886 11.6 112
  218.0957 5.9 57
  219.0954 2.8 27
  220.0753 2.4 23
  220.1 1.2 11
  221.0793 2.1 20
  221.1071 2.2 21
  222.0868 1.2 11
  228.0808 2.6 25
  229.0873 2.5 24
  230.0927 4.5 43
  231.1047 1.9 18
  232.0775 1.3 12
  232.1045 1.2 11
  233.0849 1.5 14
  234.0862 1.7 16
  236.0937 1.1 10
  241.0875 1.4 13
  245.1045 1.9 18
  246.0896 2.4 23
//