ACCESSION: MSBNK-LCSB-LU101306
RECORD_TITLE: Reserpine; LC-ESI-QFT; MS2; CE: 90; 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 7960
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7956
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 2713416.5
MS$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$SPLASH: splash10-001i-3910000000-4b99e19282267f09d410
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.62
53.0387 C4H5+ 1 53.0386 1.46
55.0178 C3H3O+ 1 55.0178 -0.51
55.0543 C4H7+ 1 55.0542 0.65
56.0495 C3H6N+ 1 56.0495 0.73
65.0386 C5H5+ 1 65.0386 0.59
66.0464 C5H6+ 1 66.0464 -0.57
67.0542 C5H7+ 1 67.0542 0.01
68.0256 C4H4O+ 1 68.0257 -1.43
68.0495 C4H6N+ 1 68.0495 0.4
68.997 C3HO2+ 1 68.9971 -1.38
69.0334 C4H5O+ 1 69.0335 -1.73
70.0651 C4H8N+ 1 70.0651 -1
71.0491 C4H7O+ 1 71.0491 -1.21
75.0442 C3H7O2+ 1 75.0441 1.31
77.0384 C6H5+ 1 77.0386 -1.87
78.0464 C6H6+ 1 78.0464 0.23
79.0542 C6H7+ 1 79.0542 0.09
80.0495 C5H6N+ 1 80.0495 0.69
81.0335 C5H5O+ 1 81.0335 0.44
81.0699 C6H9+ 1 81.0699 0.71
82.0413 C5H6O+ 1 82.0413 0.31
83.0492 C5H7O+ 1 83.0491 0.27
85.0284 C4H5O2+ 1 85.0284 0.21
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 0.7
92.0257 C6H4O+ 1 92.0257 0.9
92.0495 C6H6N+ 1 92.0495 0.67
93.0336 C6H5O+ 1 93.0335 1.57
93.0574 C6H7N+ 1 93.0573 1.26
93.0699 C7H9+ 1 93.0699 0.66
94.0414 C6H6O+ 1 94.0413 0.36
94.0652 C6H8N+ 1 94.0651 1.2
95.0492 C6H7O+ 1 95.0491 0.63
96.057 C6H8O+ 1 96.057 0.09
99.0439 C5H7O2+ 1 99.0441 -1.6
103.0543 C8H7+ 1 103.0542 0.7
104.0494 C7H6N+ 1 104.0495 -0.41
104.0622 C8H8+ 1 104.0621 1.32
105.0337 C7H5O+ 1 105.0335 1.79
105.0448 C6H5N2+ 1 105.0447 0.46
105.0699 C8H9+ 1 105.0699 -0.25
106.0415 C7H6O+ 1 106.0413 1.53
106.0651 C7H8N+ 1 106.0651 -0.11
107.0129 C6H3O2+ 1 107.0128 1.7
107.0493 C7H7O+ 1 107.0491 1.05
107.0729 C7H9N+ 1 107.073 -0.35
108.057 C7H8O+ 1 108.057 0.59
108.0806 C7H10N+ 1 108.0808 -1.65
109.0285 C6H5O2+ 1 109.0284 0.7
109.0649 C7H9O+ 1 109.0648 1.18
111.0442 C6H7O2+ 1 111.0441 0.98
111.0804 C7H11O+ 1 111.0804 -0.54
113.0598 C6H9O2+ 1 113.0597 0.97
115.0543 C9H7+ 1 115.0542 0.46
116.0621 C9H8+ 1 116.0621 0.49
117.0574 C8H7N+ 1 117.0573 0.61
117.0701 C9H9+ 1 117.0699 1.5
118.0414 C8H6O+ 1 118.0413 0.69
118.0651 C8H8N+ 1 118.0651 -0.14
119.0492 C8H7O+ 1 119.0491 0.78
119.0731 C8H9N+ 1 119.073 1.18
119.086 C9H11+ 1 119.0855 4.36
120.0807 C8H10N+ 1 120.0808 -0.77
121.0285 C7H5O2+ 1 121.0284 0.53
121.0647 C8H9O+ 1 121.0648 -0.68
122.0363 C7H6O2+ 1 122.0362 0.5
123.0441 C7H7O2+ 1 123.0441 0.4
124.052 C7H8O2+ 1 124.0519 0.73
125.0599 C7H9O2+ 1 125.0597 1.37
128.0622 C10H8+ 1 128.0621 1.49
129.0698 C10H9+ 1 129.0699 -0.75
130.0652 C9H8N+ 1 130.0651 0.83
131.073 C9H9N+ 1 131.073 0.61
132.0446 C8H6NO+ 1 132.0444 1.26
132.0496 CH10NO6+ 1 132.0503 -4.73
132.0514 CH10NO6+ 2 132.0503 8.9
132.0567 C9H8O+ 1 132.057 -1.76
132.0808 C9H10N+ 1 132.0808 -0.07
133.0523 C8H7NO+ 1 133.0522 0.36
133.065 C9H9O+ 1 133.0648 1.37
134.0601 C8H8NO+ 1 134.06 0.37
135.0444 C8H7O2+ 1 135.0441 2.35
135.0808 C9H11O+ 1 135.0804 2.52
136.0757 C8H10NO+ 1 136.0757 -0.04
137.0234 C7H5O3+ 1 137.0233 0.53
139.0755 C8H11O2+ 1 139.0754 1.26
142.0653 C10H8N+ 1 142.0651 1.39
143.0731 C10H9N+ 1 143.073 0.77
144.0573 C10H8O+ 1 144.057 2.2
144.0809 C10H10N+ 1 144.0808 0.57
145.0523 C9H7NO+ 1 145.0522 0.75
145.065 C10H9O+ 1 145.0648 1.68
145.0887 C10H11N+ 1 145.0886 0.8
146.0601 C9H8NO+ 1 146.06 0.67
146.0962 C10H12N+ 1 146.0964 -1.59
147.0681 C9H9NO+ 1 147.0679 1.31
147.0805 C10H11O+ 1 147.0804 0.56
148.0758 C9H10NO+ 1 148.0757 1.01
151.039 C8H7O3+ 1 151.039 0.34
152.0469 C8H8O3+ 1 152.0468 0.47
154.0653 C11H8N+ 1 154.0651 1.24
155.0606 C10H7N2+ 1 155.0604 1.77
155.073 C11H9N+ 1 155.073 0.18
156.0809 C11H10N+ 1 156.0808 0.98
157.0887 C11H11N+ 1 157.0886 0.61
158.0601 C10H8NO+ 1 158.06 0.49
158.072 C11H10O+ 1 158.0726 -3.78
159.068 C10H9NO+ 1 159.0679 0.7
160.0758 C10H10NO+ 1 160.0757 0.72
161.0838 C10H11NO+ 1 161.0835 1.97
168.081 C12H10N+ 1 168.0808 1.4
169.052 C11H7NO+ 2 169.0522 -1.34
169.0887 C12H11N+ 1 169.0886 0.41
170.0601 C11H8NO+ 1 170.06 0.3
171.0681 C11H9NO+ 1 171.0679 1.47
172.0757 C11H10NO+ 1 172.0757 0.14
173.0836 C11H11NO+ 1 173.0835 0.68
174.0915 C11H12NO+ 1 174.0913 0.87
180.0807 C13H10N+ 2 180.0808 -0.4
181.0882 C13H11N+ 2 181.0886 -2.24
182.0606 C12H8NO+ 2 182.06 3.03
182.0969 C13H12N+ 2 182.0964 2.65
183.0681 C12H9NO+ 1 183.0679 1.53
184.0627 C11H8N2O+ 2 184.0631 -2.01
184.0761 C12H10NO+ 1 184.0757 2.2
184.0997 C12H12N2+ 1 184.0995 0.84
185.071 C11H9N2O+ 1 185.0709 0.57
186.0914 C12H12NO+ 2 186.0913 0.32
192.0808 C14H10N+ 2 192.0808 0.06
193.0887 C14H11N+ 2 193.0886 0.33
194.0968 C14H12N+ 2 194.0964 1.76
195.0662 C10H11O4+ 2 195.0652 5.39
196.076 C13H10NO+ 2 196.0757 1.69
197.0835 C13H11NO+ 2 197.0835 0.15
198.0917 C13H12NO+ 2 198.0913 1.72
199.087 C12H11N2O+ 2 199.0866 1.83
204.081 C15H10N+ 3 204.0808 1.02
205.0885 C15H11N+ 2 205.0886 -0.3
206.0965 C15H12N+ 2 206.0964 0.25
207.0918 C14H11N2+ 3 207.0917 0.51
207.1033 C15H13N+ 2 207.1043 -4.44
208.0759 C14H10NO+ 3 208.0757 0.93
209.0839 C14H11NO+ 3 209.0835 1.61
210.0914 C14H12NO+ 3 210.0913 0.33
211.0867 C13H11N2O+ 3 211.0866 0.58
212.0948 C13H12N2O+ 3 212.0944 1.9
217.0885 C16H11N+ 2 217.0886 -0.45
218.0963 C16H12N+ 2 218.0964 -0.49
219.1048 C16H13N+ 3 219.1043 2.32
220.076 C15H10NO+ 3 220.0757 1.2
221.0838 C15H11NO+ 3 221.0835 1.29
222.0917 C15H12NO+ 3 222.0913 1.8
222.1151 C15H14N2+ 3 222.1151 -0.15
223.0875 C14H11N2O+ 2 223.0866 3.95
223.0988 C15H13NO+ 2 223.0992 -1.67
224.1071 C15H14NO+ 3 224.107 0.34
225.1022 C14H13N2O+ 3 225.1022 -0.1
230.0966 C17H12N+ 3 230.0964 0.71
231.104 C17H13N+ 3 231.1043 -0.98
232.0758 C16H10NO+ 3 232.0757 0.4
232.1123 C17H14N+ 3 232.1121 0.96
233.0837 C16H11NO+ 3 233.0835 0.95
233.1203 C17H15N+ 3 233.1199 1.77
234.0909 C16H12NO+ 2 234.0913 -1.96
235.087 C15H11N2O+ 3 235.0866 1.72
235.0993 C16H13NO+ 3 235.0992 0.74
236.0944 C15H12N2O+ 3 236.0944 -0.13
236.1064 C16H14NO+ 2 236.107 -2.34
237.1018 C15H13N2O+ 2 237.1022 -1.91
239.119 C15H15N2O+ 2 239.1179 4.67
244.1121 C18H14N+ 3 244.1121 -0.05
246.0912 C17H12NO+ 3 246.0913 -0.58
247.0993 C17H13NO+ 3 247.0992 0.49
248.1072 C17H14NO+ 3 248.107 0.89
249.1024 C16H13N2O+ 3 249.1022 0.73
250.1102 C16H14N2O+ 3 250.1101 0.69
251.1179 C16H15N2O+ 3 251.1179 0.05
260.1079 C18H14NO+ 3 260.107 3.46
262.1235 C18H16NO+ 3 262.1226 3.36
263.1179 C17H15N2O+ 3 263.1179 0.07
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
51.023 7170.4 13
53.0387 130911.3 252
55.0178 10639 20
55.0543 7141.2 13
56.0495 5868.8 11
65.0386 43816.6 84
66.0464 34793.8 67
67.0542 33756.9 65
68.0256 5337.4 10
68.0495 3631.7 7
68.997 3701.4 7
69.0334 4465.8 8
70.0651 4948.7 9
71.0491 7916.6 15
75.0442 4705 9
77.0384 17924.3 34
78.0464 30958.6 59
79.0542 93519.9 180
80.0495 19726.4 38
81.0335 216420.5 417
81.0699 27435.2 52
82.0413 6164.6 11
83.0492 4551.5 8
85.0284 4082.5 7
90.0465 5835.4 11
91.0543 115150.7 222
92.0257 20590.3 39
92.0495 6274.7 12
93.0336 12116.5 23
93.0574 18150.9 35
93.0699 5076.1 9
94.0414 39992 77
94.0652 17660.1 34
95.0492 127024.9 245
96.057 72583.7 140
99.0439 4957.2 9
103.0543 30564.9 58
104.0494 6239.3 12
104.0622 13085 25
105.0337 15092.3 29
105.0448 35714.4 68
105.0699 15812.6 30
106.0415 7215.5 13
106.0651 15422.3 29
107.0129 28904.5 55
107.0493 13580.4 26
107.0729 7069.3 13
108.057 31979.6 61
108.0806 3214.8 6
109.0285 49046 94
109.0649 32744.2 63
111.0442 16553.8 31
111.0804 4654.8 8
113.0598 6984.5 13
115.0543 100595.8 194
116.0621 26120.1 50
117.0574 75512.7 145
117.0701 21133.8 40
118.0414 4327.1 8
118.0651 25208.3 48
119.0492 7291.3 14
119.0731 3262.3 6
119.086 3032.8 5
120.0807 8543.7 16
121.0285 57553.7 111
121.0647 14589.7 28
122.0363 59396.7 114
123.0441 8059.6 15
124.052 49258.4 95
125.0599 2557.2 4
128.0622 13957.5 26
129.0698 11223.1 21
130.0652 291586.3 562
131.073 517768.4 999
132.0446 23557.8 45
132.0496 3600.6 6
132.0514 2148.7 4
132.0567 16957.7 32
132.0808 20215.4 39
133.0523 9510.1 18
133.065 7399.4 14
134.0601 8857 17
135.0444 3583.7 6
135.0808 4345.5 8
136.0757 5433.2 10
137.0234 88340.9 170
139.0755 24728.9 47
142.0653 35235.5 67
143.0731 236116.4 455
144.0573 12281.4 23
144.0809 55042.4 106
145.0523 27309.2 52
145.065 7482.5 14
145.0887 14731 28
146.0601 46255.8 89
146.0962 4902.7 9
147.0681 17756.8 34
147.0805 17017.7 32
148.0758 11651.1 22
151.039 85202.9 164
152.0469 86096.1 166
154.0653 20007.1 38
155.0606 6253.5 12
155.073 20453.8 39
156.0809 17871.1 34
157.0887 16714.9 32
158.0601 60813.6 117
158.072 3179.3 6
159.068 280272.2 540
160.0758 43205.2 83
161.0838 5952.5 11
168.081 16309.6 31
169.052 7494.6 14
169.0887 5442.6 10
170.0601 37761.1 72
171.0681 5821.9 11
172.0757 25113.4 48
173.0836 44962.6 86
174.0915 105840.4 204
180.0807 19081.3 36
181.0882 13248.6 25
182.0606 12673.8 24
182.0969 5111.7 9
183.0681 12839.3 24
184.0627 4052.6 7
184.0761 18488.5 35
184.0997 5461.4 10
185.071 3124.1 6
186.0914 10300.1 19
192.0808 15181.4 29
193.0887 12874.9 24
194.0968 11446.3 22
195.0662 17504.8 33
196.076 11636.3 22
197.0835 8160.6 15
198.0917 9290 17
199.087 12395.2 23
204.081 28917.7 55
205.0885 15838.6 30
206.0965 11178.5 21
207.0918 10080.2 19
207.1033 4554.2 8
208.0759 15543.2 29
209.0839 5142.4 9
210.0914 14188.8 27
211.0867 3809.7 7
212.0948 4881.2 9
217.0885 15640.9 30
218.0963 17338.5 33
219.1048 7025.2 13
220.076 9255.3 17
221.0838 7589.9 14
222.0917 13731.2 26
222.1151 3390.9 6
223.0875 5345.5 10
223.0988 5274.5 10
224.1071 6059 11
225.1022 3563.1 6
230.0966 14765.1 28
231.104 8863.4 17
232.0758 8495.8 16
232.1123 7092.2 13
233.0837 8279.6 15
233.1203 4962.7 9
234.0909 14209.2 27
235.087 4586.9 8
235.0993 4024.4 7
236.0944 12132.6 23
236.1064 4572.3 8
237.1018 3355 6
239.119 3977.1 7
244.1121 4023.6 7
246.0912 20355.6 39
247.0993 7625.6 14
248.1072 6386.1 12
249.1024 10901.2 21
250.1102 6244.4 12
251.1179 10614.5 20
260.1079 8012.7 15
262.1235 5567.3 10
263.1179 4560.2 8
//
