ACCESSION: MSBNK-LCSB-LU101303
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 7990
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7988
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.330 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 2238351.3125
MS$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$SPLASH: splash10-006t-0910000000-94befc47bf25a2c934e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.32
56.0496 C3H6N+ 1 56.0495 1.82
65.0385 C5H5+ 1 65.0386 -1.53
67.0542 C5H7+ 1 67.0542 -1.01
68.0494 C4H6N+ 1 68.0495 -1.17
70.0651 C4H8N+ 1 70.0651 -0.13
71.049 C4H7O+ 1 71.0491 -1.64
75.044 C3H7O2+ 1 75.0441 -1.13
79.0542 C6H7+ 1 79.0542 -0.59
80.0494 C5H6N+ 1 80.0495 -0.64
81.0336 C5H5O+ 1 81.0335 1.38
81.0699 C6H9+ 1 81.0699 0.34
85.0284 C4H5O2+ 1 85.0284 0.3
91.0542 C7H7+ 1 91.0542 -0.55
93.07 C7H9+ 1 93.0699 0.91
94.0414 C6H6O+ 1 94.0413 1.34
94.0651 C6H8N+ 1 94.0651 -0.18
95.0491 C6H7O+ 1 95.0491 -0.01
96.057 C6H8O+ 1 96.057 0.64
97.0649 C6H9O+ 1 97.0648 1.13
101.0595 C5H9O2+ 1 101.0597 -1.73
103.0542 C8H7+ 1 103.0542 -0.63
105.0698 C8H9+ 1 105.0699 -0.97
106.065 C7H8N+ 1 106.0651 -0.83
108.0569 C7H8O+ 1 108.057 -0.82
108.0807 C7H10N+ 1 108.0808 -0.45
109.0647 C7H9O+ 1 109.0648 -0.64
111.044 C6H7O2+ 1 111.0441 -0.47
111.0805 C7H11O+ 1 111.0804 0.69
113.0235 C5H5O3+ 1 113.0233 1.52
113.0599 C6H9O2+ 1 113.0597 1.51
115.0543 C9H7+ 1 115.0542 0.59
116.062 C9H8+ 1 116.0621 -0.69
117.0699 C9H9+ 1 117.0699 0
118.065 C8H8N+ 1 118.0651 -0.98
120.0808 C8H10N+ 1 120.0808 -0.2
121.0286 C7H5O2+ 1 121.0284 1.85
121.0648 C8H9O+ 1 121.0648 0.08
122.0361 C7H6O2+ 1 122.0362 -1.38
122.0723 C8H10O+ 1 122.0726 -2.57
123.0804 C8H11O+ 1 123.0804 -0.41
124.0517 C7H8O2+ 1 124.0519 -1.36
126.0917 C7H12NO+ 1 126.0913 2.55
128.0468 C6H8O3+ 1 128.0468 -0.08
129.0699 C10H9+ 1 129.0699 0.08
130.0655 C9H8N+ 1 130.0651 2.7
131.0489 C9H7O+ 1 131.0491 -1.68
131.0729 C9H9N+ 1 131.073 -0.21
131.0856 C10H11+ 1 131.0855 0.35
132.0807 C9H10N+ 1 132.0808 -0.42
135.0447 C8H7O2+ 1 135.0441 4.5
135.0807 C9H11O+ 1 135.0804 1.84
136.0757 C8H10NO+ 1 136.0757 -0.15
137.0597 C8H9O2+ 1 137.0597 0.02
139.0754 C8H11O2+ 1 139.0754 0.39
141.0182 C6H5O4+ 1 141.0182 0.11
142.0652 C10H8N+ 1 142.0651 0.64
143.0731 C10H9N+ 1 143.073 0.87
144.0807 C10H10N+ 1 144.0808 -0.28
145.0647 C10H9O+ 1 145.0648 -0.42
145.0887 C10H11N+ 1 145.0886 0.91
146.0599 C9H8NO+ 1 146.06 -1.01
146.0964 C10H12N+ 1 146.0964 -0.12
147.0683 C9H9NO+ 1 147.0679 3.17
147.0802 C10H11O+ 1 147.0804 -1.31
148.0757 C9H10NO+ 1 148.0757 0.29
149.0598 C9H9O2+ 1 149.0597 0.65
150.0914 C9H12NO+ 1 150.0913 0.53
151.0385 C8H7O3+ 1 151.039 -2.89
152.0468 C8H8O3+ 1 152.0468 -0.03
156.0416 C7H8O4+ 1 156.0417 -0.47
156.0805 C11H10N+ 1 156.0808 -1.66
157.0885 C11H11N+ 1 157.0886 -0.65
158.0599 C10H8NO+ 1 158.06 -1.15
159.0679 C10H9NO+ 1 159.0679 0.03
160.0757 C10H10NO+ 1 160.0757 0.34
161.0599 C10H9O2+ 1 161.0597 1.25
161.0834 C10H11NO+ 1 161.0835 -0.49
162.0914 C10H12NO+ 1 162.0913 0.66
163.0755 C10H11O2+ 1 163.0754 0.62
164.1067 C10H14NO+ 2 164.107 -2
167.0702 C9H11O3+ 1 167.0703 -0.19
169.0861 C12H11N+ 2 169.0886 -14.84
172.0755 C11H10NO+ 2 172.0757 -1.1
173.0834 C11H11NO+ 2 173.0835 -0.64
174.0914 C11H12NO+ 1 174.0913 0.08
175.0753 C11H11O2+ 1 175.0754 -0.05
176.107 C11H14NO+ 1 176.107 0.28
178.0859 C10H12NO2+ 2 178.0863 -1.79
179.0697 C10H11O3+ 1 179.0703 -3.01
181.0864 C10H13O3+ 2 181.0859 2.7
183.0689 C12H9NO+ 2 183.0679 5.7
184.0373 C8H8O5+ 2 184.0366 3.46
184.0756 C12H10NO+ 2 184.0757 -0.7
185.0811 C9H13O4+ 2 185.0808 1.19
186.0914 C12H12NO+ 2 186.0913 0.57
187.0755 C12H11O2+ 2 187.0754 0.53
187.0993 C12H13NO+ 2 187.0992 0.5
188.1071 C12H14NO+ 2 188.107 0.44
190.0859 C11H12NO2+ 2 190.0863 -2.12
192.1019 C11H14NO2+ 2 192.1019 -0.15
193.086 C11H13O3+ 2 193.0859 0.54
195.0652 C10H11O4+ 2 195.0652 0.08
197.0832 C13H11NO+ 2 197.0835 -1.39
198.0914 C13H12NO+ 2 198.0913 0.18
199.087 C12H11N2O+ 2 199.0866 2.21
199.099 C13H13NO+ 2 199.0992 -0.64
200.107 C13H14NO+ 2 200.107 0
201.1022 C12H13N2O+ 2 201.1022 -0.04
204.1019 C12H14NO2+ 2 204.1019 -0.23
206.1175 C12H16NO2+ 2 206.1176 -0.47
207.1019 C12H15O3+ 2 207.1016 1.73
210.0915 C14H12NO+ 3 210.0913 0.91
211.0984 C14H13NO+ 2 211.0992 -3.62
212.1067 C14H14NO+ 2 212.107 -1.27
213.1023 C13H13N2O+ 3 213.1022 0.06
214.1097 C13H14N2O+ 2 214.1101 -1.55
215.118 C13H15N2O+ 3 215.1179 0.4
222.1119 C12H16NO3+ 3 222.1125 -2.65
223.0988 C15H13NO+ 2 223.0992 -1.47
224.1068 C15H14NO+ 2 224.107 -0.89
224.128 C12H18NO3+ 3 224.1281 -0.73
225.1148 C15H15NO+ 3 225.1148 -0.04
226.1228 C15H16NO+ 3 226.1226 0.8
227.1178 C14H15N2O+ 3 227.1179 -0.51
228.125 C14H16N2O+ 2 228.1257 -3.29
229.1339 C14H17N2O+ 3 229.1335 1.68
234.0911 C16H12NO+ 3 234.0913 -0.85
235.0988 C16H13NO+ 3 235.0992 -1.41
236.1083 C16H14NO+ 2 236.107 5.35
236.1282 C13H18NO3+ 3 236.1281 0.2
237.1028 C15H13N2O+ 3 237.1022 2.27
237.1149 C16H15NO+ 3 237.1148 0.46
238.11 C15H14N2O+ 3 238.1101 -0.08
238.1224 C16H16NO+ 3 238.1226 -0.92
239.1179 C15H15N2O+ 3 239.1179 -0.12
247.0998 C17H13NO+ 3 247.0992 2.53
248.1082 C17H14NO+ 2 248.107 5.01
249.115 C17H15NO+ 3 249.1148 0.85
250.1094 C16H14N2O+ 2 250.1101 -2.48
250.1225 C17H16NO+ 3 250.1226 -0.72
251.1179 C16H15N2O+ 3 251.1179 -0.01
252.1253 C16H16N2O+ 3 252.1257 -1.62
253.1336 C16H17N2O+ 3 253.1335 0.21
260.1071 C18H14NO+ 3 260.107 0.52
261.1145 C18H15NO+ 3 261.1148 -1.38
262.1224 C18H16NO+ 3 262.1226 -0.83
264.1252 C17H16N2O+ 3 264.1257 -1.81
264.1394 C18H18NO+ 3 264.1383 4.19
265.1333 C17H17N2O+ 3 265.1335 -0.8
273.1143 C19H15NO+ 3 273.1148 -1.98
274.1224 C19H16NO+ 3 274.1226 -1.01
276.1382 C19H18NO+ 3 276.1383 -0.3
288.1383 C20H18NO+ 3 288.1383 0
289.1469 C20H19NO+ 3 289.1461 2.71
290.1172 C19H16NO2+ 2 290.1176 -1.1
291.149 C19H19N2O+ 3 291.1492 -0.63
304.1334 C20H18NO2+ 2 304.1332 0.53
305.165 C20H21N2O+ 3 305.1648 0.68
316.1334 C21H18NO2+ 2 316.1332 0.46
322.1437 C20H20NO3+ 3 322.1438 -0.21
333.1592 C21H21N2O2+ 4 333.1598 -1.61
336.1591 C21H22NO3+ 3 336.1594 -0.86
337.1921 C21H25N2O2+ 4 337.1911 3.07
348.1589 C22H22NO3+ 3 348.1594 -1.4
350.1629 C21H22N2O3+ 3 350.1625 1.25
364.1717 C16H28O9+ 4 364.1728 -2.87
365.1861 C22H25N2O3+ 3 365.186 0.4
368.1487 C21H22NO5+ 4 368.1492 -1.57
368.1859 C22H26NO4+ 3 368.1856 0.65
382.1888 C22H26N2O4+ 3 382.1887 0.14
395.196 C23H27N2O4+ 3 395.1965 -1.25
397.2123 C23H29N2O4+ 4 397.2122 0.39
402.1534 C21H24NO7+ 3 402.1547 -3.42
413.2089 C23H29N2O5+ 4 413.2071 4.3
434.1818 C22H28NO8+ 4 434.1809 1.93
448.1973 C23H30NO8+ 5 448.1966 1.61
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
53.0387 2881.9 1
56.0496 6076.8 3
65.0385 4189.1 2
67.0542 2722.6 1
68.0494 3402.1 2
70.0651 8873.1 5
71.049 12671.1 8
75.044 5262.1 3
79.0542 18081.9 11
80.0494 7277.1 4
81.0336 6101.4 3
81.0699 11754.2 7
85.0284 4219.8 2
91.0542 21682.7 13
93.07 3911.1 2
94.0414 3101.1 1
94.0651 27483 17
95.0491 4993.6 3
96.057 3562.8 2
97.0649 7970.4 5
101.0595 3134 2
103.0542 3392.8 2
105.0698 7638.6 4
106.065 12862.3 8
108.0569 8909.3 5
108.0807 5998.6 3
109.0647 25451.1 16
111.044 28170 18
111.0805 5392.6 3
113.0235 2940.4 1
113.0599 3034.2 1
115.0543 8351.3 5
116.062 2636.5 1
117.0699 9440.3 6
118.065 16212.3 10
120.0808 25425.6 16
121.0286 3046.2 1
121.0648 7515.2 4
122.0361 8174.2 5
122.0723 3818.4 2
123.0804 9027.1 5
124.0517 15405 9
126.0917 3954.5 2
128.0468 6314.4 4
129.0699 6168.8 3
130.0655 12319 7
131.0489 3970.1 2
131.0729 21414.1 13
131.0856 9385.2 6
132.0807 33722.7 21
135.0447 3500.6 2
135.0807 3617.7 2
136.0757 7834.5 5
137.0597 5275.1 3
139.0754 53681 34
141.0182 8529 5
142.0652 6515.4 4
143.0731 37688.2 24
144.0807 35236.7 22
145.0647 5194 3
145.0887 7580.7 4
146.0599 5008.2 3
146.0964 5466.2 3
147.0683 6642.9 4
147.0802 24998.8 15
148.0757 46526.9 29
149.0598 10501.2 6
150.0914 8700.3 5
151.0385 3805.1 2
152.0468 54255.3 34
156.0416 14691.9 9
156.0805 3217.8 2
157.0885 3769.7 2
158.0599 7348.5 4
159.0679 76927.8 49
160.0757 82882.3 52
161.0599 5826.9 3
161.0834 31165.2 19
162.0914 22498.3 14
163.0755 5375.5 3
164.1067 12998.1 8
167.0702 21272.7 13
169.0861 6365.5 4
172.0755 18017.1 11
173.0834 14822.4 9
174.0914 1406106.1 899
175.0753 11924.9 7
176.107 17077.2 10
178.0859 12519.5 8
179.0697 6134 3
181.0864 6404.6 4
183.0689 2719.7 1
184.0373 3604.9 2
184.0756 7961.9 5
185.0811 40496.8 25
186.0914 34091.4 21
187.0755 3522.2 2
187.0993 11592.5 7
188.1071 49146 31
190.0859 19121.7 12
192.1019 112830.4 72
193.086 7871.5 5
195.0652 1562412.2 999
197.0832 4598.8 2
198.0914 11396.4 7
199.087 4728.1 3
199.099 15423.7 9
200.107 52912.9 33
201.1022 10951.9 7
204.1019 53867.5 34
206.1175 4599.4 2
207.1019 3133.3 2
210.0915 10355.1 6
211.0984 5583.1 3
212.1067 12615.8 8
213.1023 4328.4 2
214.1097 15500.6 9
215.118 16356.9 10
222.1119 4847.7 3
223.0988 4391.7 2
224.1068 10285.5 6
224.128 35627.9 22
225.1148 2915.1 1
226.1228 8855.3 5
227.1178 25544.3 16
228.125 4476.9 2
229.1339 3602.6 2
234.0911 3163.5 2
235.0988 4151.8 2
236.1083 12903.2 8
236.1282 107862.8 68
237.1028 3866.5 2
237.1149 12254.2 7
238.11 4032.9 2
238.1224 19367.1 12
239.1179 3356.8 2
247.0998 3367.1 2
248.1082 12249.7 7
249.115 6936.9 4
250.1094 4008.7 2
250.1225 11873.1 7
251.1179 11344.6 7
252.1253 7310.2 4
253.1336 14219.1 9
260.1071 3725.1 2
261.1145 6892 4
262.1224 14258.2 9
264.1252 5774.6 3
264.1394 4384.1 2
265.1333 25323.5 16
273.1143 6131.9 3
274.1224 13407 8
276.1382 32115.1 20
288.1383 18445.7 11
289.1469 6213.5 3
290.1172 7108.9 4
291.149 6343.9 4
304.1334 15417.6 9
305.165 10159.9 6
316.1334 6380.3 4
322.1437 10063 6
333.1592 8727.4 5
336.1591 34457.5 22
337.1921 4086.1 2
348.1589 11099.4 7
350.1629 13227.1 8
364.1717 4523.6 2
365.1861 91624.9 58
368.1487 3871.9 2
368.1859 4578.4 2
382.1888 8162.3 5
395.196 6444.5 4
397.2123 47295.3 30
402.1534 5087.4 3
413.2089 3147.6 2
434.1818 4860 3
448.1973 16915.1 10
//
