ACCESSION: MSBNK-LCSB-LU101355
RECORD_TITLE: Reserpine; LC-ESI-QFT; MS2; CE: 75; 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 3638
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 202576.456543
MS$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$SPLASH: splash10-000i-1900000000-4dd035c7bdc84d46f422
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0032 C4HO- 1 65.0033 -0.88
81.0346 C5H5O- 1 81.0346 -0.47
93.0347 C6H5O- 1 93.0346 0.92
95.0138 C5H3O2- 1 95.0139 -0.55
97.0297 C5H5O2- 1 97.0295 2.21
109.0294 C6H5O2- 1 109.0295 -1.04
110.001 C5H2O3- 1 110.0009 0.25
111.0089 C5H3O3- 1 111.0088 1.43
120.9931 C6HO3- 1 120.9931 -0.27
122.0009 C6H2O3- 1 122.0009 -0.04
123.0087 C6H3O3- 1 123.0088 -0.19
125.0243 C6H5O3- 1 125.0244 -0.98
125.9957 C5H2O4- 1 125.9959 -0.88
137.0244 C7H5O3- 1 137.0244 -0.15
137.9959 C6H2O4- 1 137.9959 0.16
139.0038 C6H3O4- 1 139.0037 0.95
141.0194 C6H5O4- 1 141.0193 0.76
153.0193 C7H5O4- 1 153.0193 -0.06
153.0557 C8H9O3- 1 153.0557 -0.02
153.9906 C6H2O5- 1 153.9908 -1.08
155.0349 C7H7O4- 1 155.035 -0.32
168.043 C8H8O4- 1 168.0428 0.86
169.0142 C7H5O5- 1 169.0142 -0.34
198.08 C12H10N2O- 2 198.0799 0.55
235.088 C15H11N2O- 3 235.0877 1.28
236.0957 C15H12N2O- 3 236.0955 0.96
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0032 16133.7 170
81.0346 14309.5 151
93.0347 6123 64
95.0138 5418.7 57
97.0297 6211 65
109.0294 12480.3 132
110.001 7505.3 79
111.0089 2324.8 24
120.9931 10201 108
122.0009 8580.8 90
123.0087 13506.7 143
125.0243 14526.1 153
125.9957 19575.8 207
137.0244 94342.9 999
137.9959 17526.5 185
139.0038 2742.6 29
141.0194 13395.7 141
153.0193 15808.7 167
153.0557 16974.7 179
153.9906 12995.1 137
155.0349 28753.2 304
168.043 7508.8 79
169.0142 3757.3 39
198.08 3261.2 34
235.088 5577.7 59
236.0957 2103.1 22
//
