ACCESSION: MSBNK-LCSB-LU101353
RECORD_TITLE: Reserpine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1013
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3640
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3636
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Reserpine
CH$NAME: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H40N2O9
CH$EXACT_MASS: 608.2734
CH$SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C(NC5=C4C=CC(OC)=C5)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)C1=CC(OC)=C(OC)C(OC)=C1
CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
CH$LINK: CAS
50-55-5
CH$LINK: CHEBI
28487
CH$LINK: KEGG
C06539
CH$LINK: PUBCHEM
CID:5770
CH$LINK: INCHIKEY
QEVHRUUCFGRFIF-MDEJGZGSSA-N
CH$LINK: CHEMSPIDER
5566
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.298 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 607.2661
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 242832.5844727
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0udr-0900000000-44747ff787397d69c769
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0032 C4HO- 1 65.0033 -0.65
81.0347 C5H5O- 1 81.0346 0.85
93.0346 C6H5O- 1 93.0346 0.51
95.0139 C5H3O2- 1 95.0139 0.26
97.0296 C5H5O2- 1 97.0295 0.71
109.0294 C6H5O2- 1 109.0295 -0.55
110.0011 C5H2O3- 1 110.0009 1.43
111.0086 C5H3O3- 1 111.0088 -1.87
120.9931 C6HO3- 1 120.9931 -0.01
122.001 C6H2O3- 1 122.0009 0.15
123.0088 C6H3O3- 1 123.0088 0.55
125.0245 C6H5O3- 1 125.0244 0.91
125.9959 C5H2O4- 1 125.9959 0.45
137.0245 C7H5O3- 1 137.0244 0.3
137.9956 C6H2O4- 1 137.9959 -1.94
139.0036 C6H3O4- 1 139.0037 -0.48
141.0193 C6H5O4- 1 141.0193 -0.11
153.0196 C7H5O4- 1 153.0193 1.43
153.0557 C8H9O3- 1 153.0557 0.18
153.9909 C6H2O5- 1 153.9908 0.9
155.0351 C7H7O4- 1 155.035 0.47
168.043 C8H8O4- 2 168.0428 1.22
169.0146 C7H5O5- 2 169.0142 2.28
198.08 C12H10N2O- 2 198.0799 0.78
235.0879 C15H11N2O- 3 235.0877 0.89
236.0956 C15H12N2O- 3 236.0955 0.44
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0032 3208.4 24
81.0347 7627 58
93.0346 4843 37
95.0139 4858 37
97.0296 3529.7 27
109.0294 12745.7 97
110.0011 2708.8 20
111.0086 2826 21
120.9931 8553.8 65
122.001 5745.4 43
123.0088 11640.5 89
125.0245 5084.2 38
125.9959 7863.5 60
137.0245 96931.3 742
137.9956 11372.9 87
139.0036 6011.5 46
141.0193 3029.7 23
153.0196 14340.4 109
153.0557 130492.6 999
153.9909 4181.4 32
155.0351 32108.6 245
168.043 4075 31
169.0146 2252.3 17
198.08 6032.6 46
235.0879 4166.9 31
236.0956 4342.8 33
//
