ACCESSION: MSBNK-LCSB-LU101302
RECORD_TITLE: Reserpine; LC-ESI-QFT; MS2; CE: 30; 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 7985
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7982
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
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$CHROMATOGRAPHY: RETENTION_TIME 15.330 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 609.2807
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1758111.125
MS$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$SPLASH: splash10-0002-0914101000-8b0a33c0b88d7866fbf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.35
71.0491 C4H7O+ 1 71.0491 -0.89
94.0651 C6H8N+ 1 94.0651 -0.43
106.0651 C7H8N+ 1 106.0651 -0.25
111.044 C6H7O2+ 1 111.0441 -0.06
120.0808 C8H10N+ 1 120.0808 -0.2
123.08 C8H11O+ 1 123.0804 -3.7
126.0913 C7H12NO+ 1 126.0913 -0.6
131.0856 C10H11+ 1 131.0855 0.94
132.0803 C9H10N+ 1 132.0808 -3.65
144.0808 C10H10N+ 1 144.0808 0.47
148.0756 C9H10NO+ 1 148.0757 -0.33
159.0677 C10H9NO+ 1 159.0679 -1.03
160.0755 C10H10NO+ 1 160.0757 -1.19
161.0833 C10H11NO+ 1 161.0835 -1.54
162.0911 C10H12NO+ 2 162.0913 -1.79
163.0752 C10H11O2+ 1 163.0754 -1.25
167.0704 C9H11O3+ 1 167.0703 0.81
172.0758 C11H10NO+ 1 172.0757 0.59
174.0913 C11H12NO+ 1 174.0913 -0.27
175.0751 C11H11O2+ 1 175.0754 -1.18
176.1071 C11H14NO+ 1 176.107 0.8
178.0861 C10H12NO2+ 2 178.0863 -0.67
181.086 C10H13O3+ 2 181.0859 0.43
186.0914 C12H12NO+ 2 186.0913 0.08
187.0754 C12H11O2+ 2 187.0754 0.29
188.107 C12H14NO+ 2 188.107 -0.13
190.086 C11H12NO2+ 2 190.0863 -1.48
192.1017 C11H14NO2+ 2 192.1019 -0.87
193.086 C11H13O3+ 2 193.0859 0.22
195.0652 C10H11O4+ 2 195.0652 -0.16
199.0986 C13H13NO+ 2 199.0992 -3.01
200.1071 C13H14NO+ 2 200.107 0.38
201.1026 C12H13N2O+ 2 201.1022 1.86
204.1021 C12H14NO2+ 2 204.1019 0.74
207.1016 C12H15O3+ 2 207.1016 0.33
212.1069 C14H14NO+ 2 212.107 -0.56
214.1099 C13H14N2O+ 2 214.1101 -0.98
215.1177 C13H15N2O+ 2 215.1179 -0.73
222.1122 C12H16NO3+ 3 222.1125 -1.21
224.128 C12H18NO3+ 3 224.1281 -0.46
227.1176 C14H15N2O+ 2 227.1179 -1.32
228.1251 C14H16N2O+ 2 228.1257 -2.76
229.1337 C14H17N2O+ 3 229.1335 0.75
236.128 C13H18NO3+ 3 236.1281 -0.39
238.1227 C16H16NO+ 3 238.1226 0.36
248.1073 C17H14NO+ 3 248.107 1.44
250.1216 C17H16NO+ 2 250.1226 -4.08
253.1337 C16H17N2O+ 3 253.1335 0.46
262.1228 C18H16NO+ 3 262.1226 0.8
265.1332 C17H17N2O+ 3 265.1335 -1.38
276.1388 C19H18NO+ 3 276.1383 2.02
288.1382 C20H18NO+ 3 288.1383 -0.32
289.1449 C20H19NO+ 2 289.1461 -4.26
290.1173 C19H16NO2+ 2 290.1176 -0.89
304.1329 C20H18NO2+ 2 304.1332 -0.87
305.165 C20H21N2O+ 3 305.1648 0.48
316.1334 C21H18NO2+ 2 316.1332 0.46
322.1438 C20H20NO3+ 3 322.1438 -0.02
333.1599 C21H21N2O2+ 3 333.1598 0.5
336.1596 C21H22NO3+ 3 336.1594 0.59
337.19 C21H25N2O2+ 3 337.1911 -3.08
348.1595 C22H22NO3+ 3 348.1594 0.17
365.1859 C22H25N2O3+ 4 365.186 -0.1
368.1493 C21H22NO5+ 3 368.1492 0.01
368.1853 C22H26NO4+ 3 368.1856 -1.01
382.188 C22H26N2O4+ 3 382.1887 -1.78
395.1967 C23H27N2O4+ 4 395.1965 0.38
397.2122 C23H29N2O4+ 4 397.2122 0.01
402.1547 C21H24NO7+ 3 402.1547 -0.08
413.2072 C23H29N2O5+ 4 413.2071 0.16
434.1805 C22H28NO8+ 4 434.1809 -0.95
448.1967 C23H30NO8+ 5 448.1966 0.18
577.2546 C32H37N2O8+ 1 577.2544 0.23
609.2806 C33H41N2O9+ 1 609.2807 -0.12
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
70.0651 3210.2 2
71.0491 4113.9 2
94.0651 6569.9 4
106.0651 4059.4 2
111.044 6960.6 4
120.0808 4826.2 3
123.08 4399 2
126.0913 3817.2 2
131.0856 3279.8 2
132.0803 5240.8 3
144.0808 3138.4 2
148.0756 34561.8 22
159.0677 4059.2 2
160.0755 29012.4 19
161.0833 3547.8 2
162.0911 11930.7 7
163.0752 2838.4 1
167.0704 7038.7 4
172.0758 6092.4 4
174.0913 814060.6 537
175.0751 6345.8 4
176.1071 21937.4 14
178.0861 10131.6 6
181.086 3210.6 2
186.0914 11388.5 7
187.0754 3297.3 2
188.107 33808.8 22
190.086 9250.7 6
192.1017 111177.4 73
193.086 4736.4 3
195.0652 1514302.6 999
199.0986 2662.1 1
200.1071 30117.8 19
201.1026 6347 4
204.1021 31382.6 20
207.1016 4703.8 3
212.1069 5067.2 3
214.1099 9353.5 6
215.1177 31824.4 20
222.1122 17618.2 11
224.128 116612.4 76
227.1176 5539.2 3
228.1251 7820.4 5
229.1337 10026 6
236.128 226813.6 149
238.1227 7078 4
248.1073 3432.1 2
250.1216 5127.2 3
253.1337 8036.1 5
262.1228 3502.7 2
265.1332 3465.8 2
276.1388 7902 5
288.1382 11072.5 7
289.1449 4199.7 2
290.1173 7175.4 4
304.1329 8277.8 5
305.165 7274 4
316.1334 9109.9 6
322.1438 17388.6 11
333.1599 14557.4 9
336.1596 64795.2 42
337.19 7351.2 4
348.1595 37429.8 24
365.1859 221092.7 145
368.1493 23190.7 15
368.1853 36619.5 24
382.188 4732.2 3
395.1967 7737.4 5
397.2122 799740.2 527
402.1547 5351.7 3
413.2072 13436.1 8
434.1805 22875.7 15
448.1967 383912 253
577.2546 59086.2 38
609.2806 365105.2 240
//
