ACCESSION: MSBNK-LCSB-LU101305
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 7956
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7955
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.330 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 2285460.5625
MS$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$SPLASH: splash10-05ai-2910000000-ed0eff9ca551183613fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.15
53.0386 C4H5+ 1 53.0386 1.17
55.0178 C3H3O+ 1 55.0178 -0.51
55.0543 C4H7+ 1 55.0542 1
56.0494 C3H6N+ 1 56.0495 -1.31
65.0386 C5H5+ 1 65.0386 -0.24
66.0464 C5H6+ 1 66.0464 0.58
67.0542 C5H7+ 1 67.0542 -0.1
68.0256 C4H4O+ 1 68.0257 -1.65
68.0494 C4H6N+ 1 68.0495 -0.39
68.9968 C3HO2+ 1 68.9971 -3.71
69.0334 C4H5O+ 1 69.0335 -1.06
70.065 C4H8N+ 1 70.0651 -1.98
71.0491 C4H7O+ 1 71.0491 -0.03
75.0441 C3H7O2+ 1 75.0441 0.4
77.0385 C6H5+ 1 77.0386 -1.08
78.0465 C6H6+ 1 78.0464 0.81
79.0542 C6H7+ 1 79.0542 -0.11
80.0494 C5H6N+ 1 80.0495 -0.64
81.0335 C5H5O+ 1 81.0335 0.25
81.0699 C6H9+ 1 81.0699 0.05
82.0413 C5H6O+ 1 82.0413 -0.34
82.0652 C5H8N+ 1 82.0651 0.52
83.0492 C5H7O+ 1 83.0491 0.45
85.0285 C4H5O2+ 1 85.0284 1.02
90.0465 C7H6+ 1 90.0464 1.53
91.0543 C7H7+ 1 91.0542 0.53
92.0257 C6H4O+ 1 92.0257 -0.01
92.0495 C6H6N+ 1 92.0495 0.5
93.0334 C6H5O+ 1 93.0335 -0.48
93.0573 C6H7N+ 1 93.0573 0.28
93.0699 C7H9+ 1 93.0699 -0.08
94.0414 C6H6O+ 1 94.0413 0.45
94.0652 C6H8N+ 1 94.0651 1.11
95.0492 C6H7O+ 1 95.0491 0.31
96.057 C6H8O+ 1 96.057 0.25
97.0649 C6H9O+ 1 97.0648 0.98
99.0441 C5H7O2+ 1 99.0441 0.71
101.0599 C5H9O2+ 1 101.0597 1.74
103.0543 C8H7+ 1 103.0542 1.08
104.0496 C7H6N+ 1 104.0495 0.77
104.0622 C8H8+ 1 104.0621 1.4
105.0336 C7H5O+ 1 105.0335 0.56
105.0448 C6H5N2+ 1 105.0447 0.75
105.0699 C8H9+ 1 105.0699 0.41
106.0413 C7H6O+ 1 106.0413 -0.49
106.0653 C7H8N+ 1 106.0651 1.69
107.0128 C6H3O2+ 1 107.0128 0.78
107.0491 C7H7O+ 1 107.0491 -0.8
107.0729 C7H9N+ 1 107.073 -0.21
108.057 C7H8O+ 1 108.057 -0.05
108.0806 C7H10N+ 1 108.0808 -1.65
109.0284 C6H5O2+ 1 109.0284 -0.21
109.0649 C7H9O+ 1 109.0648 0.55
111.0442 C6H7O2+ 1 111.0441 0.91
111.0805 C7H11O+ 1 111.0804 0.42
113.0597 C6H9O2+ 1 113.0597 -0.24
115.0542 C9H7+ 1 115.0542 0.13
116.0621 C9H8+ 1 116.0621 0.23
117.0574 C8H7N+ 1 117.0573 0.54
117.0699 C9H9+ 1 117.0699 -0.13
118.0413 C8H6O+ 1 118.0413 -0.03
118.0651 C8H8N+ 1 118.0651 -0.4
119.0493 C8H7O+ 1 119.0491 1.1
119.0732 C8H9N+ 1 119.073 2.08
119.0856 C9H11+ 1 119.0855 0.26
120.0809 C8H10N+ 1 120.0808 1.01
121.0285 C7H5O2+ 1 121.0284 0.72
121.065 C8H9O+ 1 121.0648 1.53
122.0362 C7H6O2+ 1 122.0362 0.12
122.0728 C8H10O+ 1 122.0726 1.24
123.0443 C7H7O2+ 1 123.0441 2.07
123.0804 C8H11O+ 1 123.0804 -0.54
124.0519 C7H8O2+ 1 124.0519 0.49
125.0601 C7H9O2+ 1 125.0597 3.14
128.0622 C10H8+ 1 128.0621 1.01
129.0699 C10H9+ 1 129.0699 -0.04
130.0652 C9H8N+ 1 130.0651 0.48
131.073 C9H9N+ 1 131.073 0.49
132.0444 C8H6NO+ 1 132.0444 0.22
132.057 C9H8O+ 1 132.057 0.2
132.0808 C9H10N+ 1 132.0808 0.27
133.0523 C8H7NO+ 1 133.0522 0.93
133.0648 C9H9O+ 1 133.0648 0.34
134.0599 C8H8NO+ 1 134.06 -0.76
135.0805 C9H11O+ 1 135.0804 0.71
136.0754 C8H10NO+ 1 136.0757 -2.28
137.0234 C7H5O3+ 1 137.0233 0.53
139.0754 C8H11O2+ 1 139.0754 0.39
141.0184 C6H5O4+ 1 141.0182 1.51
142.0652 C10H8N+ 1 142.0651 0.43
143.073 C10H9N+ 1 143.073 0.55
144.057 C10H8O+ 1 144.057 0.51
144.0808 C10H10N+ 1 144.0808 0.36
145.0522 C9H7NO+ 1 145.0522 -0.3
145.065 C10H9O+ 1 145.0648 1.37
145.0886 C10H11N+ 1 145.0886 -0.25
146.06 C9H8NO+ 1 146.06 -0.06
146.0964 C10H12N+ 1 146.0964 -0.12
147.0681 C9H9NO+ 1 147.0679 1.41
147.0805 C10H11O+ 1 147.0804 0.25
148.0757 C9H10NO+ 1 148.0757 -0.12
149.0598 C9H9O2+ 1 149.0597 0.65
150.0914 C9H12NO+ 1 150.0913 0.33
151.0391 C8H7O3+ 1 151.039 0.55
152.0469 C8H8O3+ 1 152.0468 0.57
154.0653 C11H8N+ 1 154.0651 1.24
155.0604 C10H7N2+ 1 155.0604 -0.1
155.0729 C11H9N+ 1 155.073 -0.22
156.0422 C7H8O4+ 2 156.0417 3.35
156.0806 C11H10N+ 1 156.0808 -1.37
157.0887 C11H11N+ 1 157.0886 0.51
158.0601 C10H8NO+ 1 158.06 0.39
158.0721 C11H10O+ 1 158.0726 -3.01
159.068 C10H9NO+ 1 159.0679 0.6
160.0758 C10H10NO+ 1 160.0757 0.62
161.0598 C10H9O2+ 1 161.0597 0.68
161.0835 C10H11NO+ 1 161.0835 -0.02
162.0914 C10H12NO+ 1 162.0913 0.19
164.107 C10H14NO+ 1 164.107 0.23
167.072 C9H11O3+ 2 167.0703 10.59
168.0811 C12H10N+ 1 168.0808 1.86
169.0886 C12H11N+ 1 169.0886 0.14
170.0602 C11H8NO+ 1 170.06 1.02
171.0681 C11H9NO+ 1 171.0679 1.11
172.0757 C11H10NO+ 1 172.0757 0.05
173.0837 C11H11NO+ 1 173.0835 1.21
174.0915 C11H12NO+ 1 174.0913 0.69
180.0807 C13H10N+ 2 180.0808 -0.23
181.0884 C13H11N+ 2 181.0886 -1.31
182.06 C12H8NO+ 2 182.06 -0.49
182.0962 C13H12N+ 2 182.0964 -1.04
183.0681 C12H9NO+ 1 183.0679 1.03
184.0367 C8H8O5+ 2 184.0366 0.64
184.0634 C11H8N2O+ 1 184.0631 1.64
184.076 C12H10NO+ 1 184.0757 1.46
184.099 C12H12N2+ 2 184.0995 -2.97
185.071 C11H9N2O+ 2 185.0709 0.33
185.0821 C9H13O4+ 2 185.0808 6.63
186.0916 C12H12NO+ 1 186.0913 1.39
187.099 C12H13NO+ 2 187.0992 -0.8
188.1071 C12H14NO+ 2 188.107 0.44
190.0864 C11H12NO2+ 2 190.0863 0.53
192.081 C14H10N+ 1 192.0808 1.1
192.1022 C11H14NO2+ 1 192.1019 1.28
193.0887 C14H11N+ 2 193.0886 0.33
194.0962 C14H12N+ 2 194.0964 -1.38
195.0654 C10H11O4+ 2 195.0652 0.86
196.0761 C13H10NO+ 2 196.0757 1.92
197.0835 C13H11NO+ 2 197.0835 -0.16
198.0917 C13H12NO+ 2 198.0913 1.8
199.0868 C12H11N2O+ 3 199.0866 1.14
199.0982 C13H13NO+ 2 199.0992 -4.7
200.1072 C13H14NO+ 2 200.107 0.84
201.1027 C12H13N2O+ 2 201.1022 2.32
204.0809 C15H10N+ 2 204.0808 0.5
205.0888 C15H11N+ 3 205.0886 1.04
206.0963 C15H12N+ 2 206.0964 -0.78
207.0923 C14H11N2+ 2 207.0917 3.24
208.0759 C14H10NO+ 3 208.0757 0.79
209.0835 C14H11NO+ 2 209.0835 -0.14
210.0913 C14H12NO+ 2 210.0913 -0.33
211.0876 C13H11N2O+ 2 211.0866 4.85
211.0995 C14H13NO+ 3 211.0992 1.8
212.0946 C13H12N2O+ 3 212.0944 1.04
212.1063 C14H14NO+ 2 212.107 -3.36
213.1023 C13H13N2O+ 3 213.1022 0.21
217.0888 C16H11N+ 3 217.0886 0.88
218.0964 C16H12N+ 3 218.0964 -0.21
219.1047 C16H13N+ 3 219.1043 1.84
220.0757 C15H10NO+ 3 220.0757 -0.05
221.0839 C15H11NO+ 3 221.0835 1.64
222.0908 C15H12NO+ 2 222.0913 -2.39
222.115 C15H14N2+ 3 222.1151 -0.56
223.087 C14H11N2O+ 3 223.0866 1.62
223.0996 C15H13NO+ 3 223.0992 1.95
224.107 C15H14NO+ 3 224.107 -0.07
225.1021 C14H13N2O+ 3 225.1022 -0.44
227.1182 C14H15N2O+ 3 227.1179 1.17
230.0965 C17H12N+ 3 230.0964 0.25
231.1045 C17H13N+ 3 231.1043 1.2
232.0757 C16H10NO+ 3 232.0757 0.01
232.1124 C17H14N+ 3 232.1121 1.42
233.0832 C16H11NO+ 2 233.0835 -1.54
233.1197 C17H15N+ 3 233.1199 -0.72
234.0916 C16H12NO+ 3 234.0913 0.91
235.0864 C15H11N2O+ 3 235.0866 -0.81
235.0997 C16H13NO+ 3 235.0992 2.1
236.0945 C15H12N2O+ 3 236.0944 0.51
236.1073 C16H14NO+ 3 236.107 1.47
237.1024 C15H13N2O+ 3 237.1022 0.47
237.1147 C16H15NO+ 3 237.1148 -0.31
238.1105 C15H14N2O+ 3 238.1101 1.84
238.1226 C16H16NO+ 3 238.1226 0.04
239.1182 C15H15N2O+ 3 239.1179 1.16
244.1113 C18H14N+ 2 244.1121 -3.23
245.12 C18H15N+ 3 245.1199 0.41
246.0911 C17H12NO+ 3 246.0913 -0.95
247.0991 C17H13NO+ 3 247.0992 -0.43
248.1074 C17H14NO+ 3 248.107 1.81
249.1023 C16H13N2O+ 3 249.1022 0.31
249.1154 C17H15NO+ 3 249.1148 2.32
250.11 C16H14N2O+ 3 250.1101 -0.4
250.1231 C17H16NO+ 3 250.1226 2.02
251.118 C16H15N2O+ 3 251.1179 0.41
253.1347 C16H17N2O+ 2 253.1335 4.61
258.0913 C18H12NO+ 3 258.0913 -0.23
259.1002 C18H13NO+ 3 259.0992 3.86
260.1075 C18H14NO+ 3 260.107 1.93
261.1149 C18H15NO+ 3 261.1148 0.37
262.123 C18H16NO+ 3 262.1226 1.26
263.118 C17H15N2O+ 3 263.1179 0.54
265.1337 C17H17N2O+ 3 265.1335 0.58
273.1149 C19H15NO+ 3 273.1148 0.25
274.1231 C19H16NO+ 3 274.1226 1.78
276.1011 C18H14NO2+ 2 276.1019 -2.81
276.1395 C19H18NO+ 3 276.1383 4.45
290.119 C19H16NO2+ 2 290.1176 5.11
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
51.023 4096.9 9
53.0386 75400.1 178
55.0178 6836 16
55.0543 8127.3 19
56.0494 4716.5 11
65.0386 31025 73
66.0464 15088 35
67.0542 22670.3 53
68.0256 3744.8 8
68.0494 4715.1 11
68.9968 3474.2 8
69.0334 5792.8 13
70.065 3896.2 9
71.0491 13546.7 32
75.0441 7231.5 17
77.0385 7858.7 18
78.0465 15402.5 36
79.0542 123475.9 292
80.0494 16954.6 40
81.0335 141959.8 336
81.0699 44583 105
82.0413 3404.1 8
82.0652 4395.3 10
83.0492 4882.3 11
85.0285 3951.6 9
90.0465 3516.5 8
91.0543 89935.7 213
92.0257 10212.7 24
92.0495 6282.2 14
93.0334 16253.3 38
93.0573 12985.4 30
93.0699 4478.2 10
94.0414 27162.6 64
94.0652 23529.7 55
95.0492 101108.2 239
96.057 76427.1 181
97.0649 12109.1 28
99.0441 4123.7 9
101.0599 3214.1 7
103.0543 20970.3 49
104.0496 4285 10
104.0622 5829.5 13
105.0336 11817.9 28
105.0448 31436.7 74
105.0699 16037.3 38
106.0413 6070.4 14
106.0653 15225.5 36
107.0128 12021 28
107.0491 14163.9 33
107.0729 8556.5 20
108.057 36421.2 86
108.0806 5129.5 12
109.0284 25919.2 61
109.0649 67900.2 160
111.0442 20383.2 48
111.0805 15013.2 35
113.0597 14227.9 33
115.0542 70509.8 167
116.0621 17003 40
117.0574 41764.9 98
117.0699 23142 54
118.0413 3353.6 7
118.0651 25875.6 61
119.0493 8180.1 19
119.0732 5504.9 13
119.0856 7790.3 18
120.0809 10224.4 24
121.0285 32844 77
121.065 19834.2 47
122.0362 69613.5 164
122.0728 5101.2 12
123.0443 8988.5 21
123.0804 3131.5 7
124.0519 100777.2 238
125.0601 2950.8 6
128.0622 9900.1 23
129.0699 16831.8 39
130.0652 137017.7 324
131.073 379664.1 899
132.0444 11182.6 26
132.057 13083.2 31
132.0808 35763.5 84
133.0523 9444.6 22
133.0648 8914.3 21
134.0599 5011 11
135.0805 8603.5 20
136.0754 7139.6 16
137.0234 59994.3 142
139.0754 95911.4 227
141.0184 5317.9 12
142.0652 26644.1 63
143.073 250962.4 594
144.057 11841.6 28
144.0808 59752 141
145.0522 19695.6 46
145.065 11740.9 27
145.0886 19535.9 46
146.06 40024.4 94
146.0964 7547.7 17
147.0681 20919.4 49
147.0805 32735.3 77
148.0757 21823.9 51
149.0598 7229.5 17
150.0914 2780.5 6
151.0391 64232.5 152
152.0469 207134 490
154.0653 12279 29
155.0604 7320.4 17
155.0729 11405.1 27
156.0422 4325.2 10
156.0806 13656.3 32
157.0887 15869.2 37
158.0601 41714.3 98
158.0721 3538.3 8
159.068 421509.4 999
160.0758 72457.3 171
161.0598 4596.4 10
161.0835 21161.8 50
162.0914 9972.5 23
164.107 3061.1 7
167.072 11962.1 28
168.0811 10046.8 23
169.0886 7512.4 17
170.0602 26471.9 62
171.0681 6322.7 14
172.0757 30429.8 72
173.0837 62406.7 147
174.0915 368336.8 872
180.0807 5702.4 13
181.0884 6470.6 15
182.06 8915.1 21
182.0962 6379.4 15
183.0681 13364.1 31
184.0367 8574.1 20
184.0634 4139.8 9
184.076 31048.6 73
184.099 5871.3 13
185.071 4759.8 11
185.0821 25332.2 60
186.0916 30910 73
187.099 6230.7 14
188.1071 11129.1 26
190.0864 4630.5 10
192.081 6130.9 14
192.1022 5025.5 11
193.0887 9337 22
194.0962 7467.9 17
195.0654 117303.7 278
196.0761 10644.7 25
197.0835 12383.7 29
198.0917 21499.3 50
199.0868 19591.8 46
199.0982 5242.4 12
200.1072 8276.4 19
201.1027 4332.6 10
204.0809 8153.3 19
205.0888 11072.1 26
206.0963 6936.1 16
207.0923 2812.7 6
208.0759 10895.5 25
209.0835 5267.5 12
210.0913 21220.6 50
211.0876 3739.4 8
211.0995 7570.9 17
212.0946 6052.9 14
212.1063 4628.1 10
213.1023 6520.1 15
217.0888 9675.5 22
218.0964 9340.6 22
219.1047 4857.4 11
220.0757 7218.1 17
221.0839 6675.8 15
222.0908 17575.1 41
222.115 3462.8 8
223.087 6053.5 14
223.0996 7561.6 17
224.107 12403.6 29
225.1021 3853.1 9
227.1182 6154.6 14
230.0965 9636.2 22
231.1045 7051.1 16
232.0757 7946.2 18
232.1124 4834.6 11
233.0832 9320.7 22
233.1197 4445.1 10
234.0916 10658.6 25
235.0864 3980.5 9
235.0997 6817.6 16
236.0945 9991 23
236.1073 12298.2 29
237.1024 10215.5 24
237.1147 3639.9 8
238.1105 4791.1 11
238.1226 4197.5 9
239.1182 6214.6 14
244.1113 5011.3 11
245.12 4122 9
246.0911 17400 41
247.0991 14576.7 34
248.1074 12788.2 30
249.1023 14016.6 33
249.1154 5214.8 12
250.11 9068 21
250.1231 3961 9
251.118 28675.8 67
253.1347 5729.2 13
258.0913 5750.3 13
259.1002 5070.2 12
260.1075 9778.8 23
261.1149 8205.4 19
262.123 9655.3 22
263.118 3459.7 8
265.1337 11919.4 28
273.1149 4667.7 11
274.1231 6595 15
276.1011 3363.9 7
276.1395 3814.5 9
290.119 3405.2 8
//
