ACCESSION: MSBNK-BAFG-CSL23111010117
RECORD_TITLE: Reserpine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-006t-0920000000-13957db2f714319864ec
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  77.0433 3.6 11
  79.0599 5 16
  91.0582 6.6 21
  94.0679 3.7 11
  96.0597 4.7 15
  108.059 3.4 10
  109.0676 7.5 24
  111.0469 4.5 14
  115.0563 6.7 21
  117.0708 4.8 15
  118.0675 4.4 14
  120.0832 4.1 13
  121.068 3.3 10
  122.0374 8.2 26
  124.0541 11.9 38
  130.0664 14.1 45
  131.0744 29.5 95
  132.0819 8.7 28
  137.0247 3.9 12
  139.0767 24.8 80
  142.0662 7.4 23
  143.0735 26.2 84
  144.0811 12.5 40
  145.0904 3.5 11
  146.0607 4.6 14
  147.0797 11.8 38
  148.0764 9.9 31
  151.0393 4.6 14
  152.0475 37.2 120
  158.0603 5.4 17
  159.0685 65.6 211
  160.0765 23.5 75
  161.0839 10.2 32
  162.0923 5.4 17
  167.0712 40.2 129
  172.0759 5.4 17
  173.0846 9.8 31
  174.0916 298.5 963
  176.1075 3.2 10
  184.0745 4.2 13
  185.0844 5.2 16
  186.0899 12.1 39
  187.0984 3.8 12
  188.1074 11.3 36
  192.1026 16 51
  195.0649 309.4 999
  197.0837 4.4 14
  198.0897 8.5 27
  199.0921 9.8 31
  200.1058 15.1 48
  201.1037 4.4 14
  204.1001 11.1 35
  210.0922 6.2 20
  211.0965 3.1 10
  212.1054 6.9 22
  213.0963 3.9 12
  214.1107 5.6 18
  215.1164 6.2 20
  222.0912 5.9 19
  223.1002 5.1 16
  224.1087 11.7 37
  226.1214 3.4 10
  227.1182 8.1 26
  234.0893 3.9 12
  235.0979 4 12
  236.1264 21.5 69
  237.1134 7.8 25
  238.1202 9.8 31
  239.1195 6.4 20
  247.0972 3.9 12
  248.1043 8.4 27
  249.1111 7.8 25
  250.1181 8.8 28
  251.1179 15.7 50
  252.1327 4 12
  253.1315 7.1 22
  260.106 6.3 20
  261.114 7.3 23
  262.1227 12.4 40
  263.1237 4.1 13
  264.1305 5.3 17
  265.1309 12 38
  266.1377 3.2 10
  273.1117 5.2 16
  274.1214 7.8 25
  275.1263 3.1 10
  276.1358 12.4 40
  277.1341 5.6 18
  288.1368 7.5 24
  290.118 3.9 12
  291.1446 4 12
  304.1315 7 22
  333.1558 5.6 18
  336.1566 6.2 20
  348.1561 4.3 13
  350.1607 6.7 21
  365.1852 24.1 77
  382.1853 3.4 10
  397.2108 7.4 23
  448.1969 3.1 10
//
