ACCESSION: MSBNK-LCSB-LU101304
RECORD_TITLE: Reserpine; LC-ESI-QFT; MS2; CE: 60; 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 7953
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 2265331.5
MS$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$SPLASH: splash10-00dj-1910000000-9df84f488fb69d7d1183
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.74
55.0178 C3H3O+ 1 55.0178 -0.65
55.0544 C4H7+ 1 55.0542 2.8
56.0495 C3H6N+ 1 56.0495 -0.02
65.0385 C5H5+ 1 65.0386 -0.7
66.0465 C5H6+ 1 66.0464 1.27
67.0542 C5H7+ 1 67.0542 -1.13
68.0495 C4H6N+ 1 68.0495 0.28
69.0335 C4H5O+ 1 69.0335 0.37
70.0651 C4H8N+ 1 70.0651 -1
71.049 C4H7O+ 1 71.0491 -1.43
75.044 C3H7O2+ 1 75.0441 -0.62
77.0385 C6H5+ 1 77.0386 -0.68
78.0464 C6H6+ 1 78.0464 -0.26
79.0542 C6H7+ 1 79.0542 -0.3
80.0494 C5H6N+ 1 80.0495 -0.74
81.0335 C5H5O+ 1 81.0335 -0.22
81.0699 C6H9+ 1 81.0699 0.34
82.065 C5H8N+ 1 82.0651 -1.43
83.0491 C5H7O+ 1 83.0491 -0.74
85.0284 C4H5O2+ 1 85.0284 -0.24
91.0542 C7H7+ 1 91.0542 0.12
92.0495 C6H6N+ 1 92.0495 0.17
93.0334 C6H5O+ 1 93.0335 -1.3
93.0574 C6H7N+ 1 93.0573 1.02
93.0699 C7H9+ 1 93.0699 0.09
94.0414 C6H6O+ 1 94.0413 0.61
94.0652 C6H8N+ 1 94.0651 0.3
95.0492 C6H7O+ 1 95.0491 0.63
96.057 C6H8O+ 1 96.057 0.09
97.0648 C6H9O+ 1 97.0648 0.43
99.044 C5H7O2+ 1 99.0441 -0.21
101.0597 C5H9O2+ 1 101.0597 -0.53
103.0542 C8H7+ 1 103.0542 0.04
105.0335 C7H5O+ 1 105.0335 0.49
105.0447 C6H5N2+ 1 105.0447 -0.05
105.0698 C8H9+ 1 105.0699 -0.68
106.0415 C7H6O+ 1 106.0413 1.6
106.0651 C7H8N+ 1 106.0651 -0.61
107.0491 C7H7O+ 1 107.0491 -0.01
107.0728 C7H9N+ 1 107.073 -0.99
108.0569 C7H8O+ 1 108.057 -0.19
108.0807 C7H10N+ 1 108.0808 -0.31
109.0286 C6H5O2+ 1 109.0284 1.82
109.0648 C7H9O+ 1 109.0648 0.48
111.044 C6H7O2+ 1 111.0441 -0.19
111.0805 C7H11O+ 1 111.0804 0.69
113.0233 C5H5O3+ 1 113.0233 -0.17
113.0597 C6H9O2+ 1 113.0597 -0.38
115.0542 C9H7+ 1 115.0542 0.13
116.0622 C9H8+ 1 116.0621 1.15
117.0572 C8H7N+ 1 117.0573 -0.89
117.0699 C9H9+ 1 117.0699 -0.07
118.0651 C8H8N+ 1 118.0651 0.12
119.0493 C8H7O+ 1 119.0491 1.74
119.0855 C9H11+ 1 119.0855 0.19
120.081 C8H10N+ 1 120.0808 1.52
121.0286 C7H5O2+ 1 121.0284 1.53
121.0649 C8H9O+ 1 121.0648 0.9
122.0363 C7H6O2+ 1 122.0362 0.68
122.0727 C8H10O+ 1 122.0726 1.05
123.0443 C7H7O2+ 1 123.0441 1.7
123.0804 C8H11O+ 1 123.0804 -0.29
124.0519 C7H8O2+ 1 124.0519 0.43
125.0599 C7H9O2+ 1 125.0597 1.19
128.0471 C6H8O3+ 1 128.0468 2.19
128.0621 C10H8+ 1 128.0621 0.18
129.0698 C10H9+ 1 129.0699 -0.75
130.0652 C9H8N+ 1 130.0651 0.48
131.049 C9H7O+ 1 131.0491 -1.33
131.073 C9H9N+ 1 131.073 0.38
132.0445 C8H6NO+ 1 132.0444 0.69
132.0571 C9H8O+ 1 132.057 1.24
132.0809 C9H10N+ 1 132.0808 0.62
133.0649 C9H9O+ 1 133.0648 0.68
134.0602 C8H8NO+ 1 134.06 0.83
135.044 C8H7O2+ 1 135.0441 -0.13
135.0803 C9H11O+ 1 135.0804 -0.98
136.0758 C8H10NO+ 1 136.0757 0.52
137.0232 C7H5O3+ 1 137.0233 -0.81
137.0597 C8H9O2+ 1 137.0597 0.24
139.0754 C8H11O2+ 1 139.0754 0.17
141.0184 C6H5O4+ 1 141.0182 1.08
142.0652 C10H8N+ 1 142.0651 0.75
143.073 C10H9N+ 1 143.073 0.55
144.0568 C10H8O+ 1 144.057 -1.19
144.0808 C10H10N+ 1 144.0808 0.04
145.0521 C9H7NO+ 1 145.0522 -0.51
145.0649 C10H9O+ 1 145.0648 0.84
145.0886 C10H11N+ 1 145.0886 -0.15
146.0601 C9H8NO+ 1 146.06 0.25
146.0965 C10H12N+ 1 146.0964 0.19
147.068 C9H9NO+ 1 147.0679 1.2
147.0804 C10H11O+ 1 147.0804 0.04
148.0758 C9H10NO+ 1 148.0757 0.6
149.0598 C9H9O2+ 1 149.0597 0.75
150.0915 C9H12NO+ 1 150.0913 0.84
151.0391 C8H7O3+ 1 151.039 0.85
152.0468 C8H8O3+ 1 152.0468 0.27
154.064 C11H8N+ 2 154.0651 -7.47
156.0416 C7H8O4+ 1 156.0417 -0.56
156.0808 C11H10N+ 1 156.0808 0.39
157.0886 C11H11N+ 1 157.0886 0.03
158.0601 C10H8NO+ 1 158.06 0.1
158.0725 C11H10O+ 1 158.0726 -0.69
159.0679 C10H9NO+ 1 159.0679 0.32
160.0757 C10H10NO+ 1 160.0757 0.34
161.0599 C10H9O2+ 1 161.0597 1.15
161.0836 C10H11NO+ 1 161.0835 0.26
162.0913 C10H12NO+ 1 162.0913 0
163.0756 C10H11O2+ 1 163.0754 1.65
164.1072 C10H14NO+ 1 164.107 1.44
167.0704 C9H11O3+ 1 167.0703 1
168.0807 C12H10N+ 1 168.0808 -0.23
169.0517 C11H7NO+ 2 169.0522 -2.78
169.0885 C12H11N+ 1 169.0886 -0.58
170.0594 C11H8NO+ 2 170.06 -3.83
171.0679 C11H9NO+ 1 171.0679 0.49
172.0758 C11H10NO+ 1 172.0757 0.5
173.0837 C11H11NO+ 1 173.0835 0.86
174.0914 C11H12NO+ 1 174.0913 0.34
175.075 C11H11O2+ 1 175.0754 -2.05
176.107 C11H14NO+ 1 176.107 0.28
178.0865 C10H12NO2+ 1 178.0863 1.3
179.0701 C10H11O3+ 1 179.0703 -1.05
181.0878 C13H11N+ 2 181.0886 -4.52
182.0598 C12H8NO+ 2 182.06 -1.24
183.0682 C12H9NO+ 1 183.0679 2.03
184.0368 C8H8O5+ 2 184.0366 0.98
184.0761 C12H10NO+ 1 184.0757 2.12
185.0814 C9H13O4+ 2 185.0808 3.17
186.0914 C12H12NO+ 2 186.0913 0.24
187.0993 C12H13NO+ 2 187.0992 0.5
188.1072 C12H14NO+ 1 188.107 1.01
190.0862 C11H12NO2+ 2 190.0863 -0.12
192.102 C11H14NO2+ 2 192.1019 0.4
193.0872 C11H13O3+ 2 193.0859 6.38
195.0653 C10H11O4+ 2 195.0652 0.54
196.0758 C13H10NO+ 2 196.0757 0.75
197.0834 C13H11NO+ 2 197.0835 -0.62
198.0914 C13H12NO+ 2 198.0913 0.26
199.0867 C12H11N2O+ 2 199.0866 0.76
199.0992 C13H13NO+ 2 199.0992 0.21
200.1066 C13H14NO+ 2 200.107 -2.13
201.1023 C12H13N2O+ 2 201.1022 0.5
204.0814 C15H10N+ 2 204.0808 2.89
204.1019 C12H14NO2+ 2 204.1019 -0.23
205.0883 C15H11N+ 2 205.0886 -1.34
206.0965 C15H12N+ 2 206.0964 0.18
206.1181 C12H16NO2+ 1 206.1176 2.42
207.104 C15H13N+ 2 207.1043 -1.12
210.0912 C14H12NO+ 2 210.0913 -0.55
211.0995 C14H13NO+ 3 211.0992 1.44
212.0943 C13H12N2O+ 2 212.0944 -0.54
212.1069 C14H14NO+ 2 212.107 -0.34
213.1025 C13H13N2O+ 3 213.1022 1.28
214.1094 C13H14N2O+ 2 214.1101 -3.05
215.1176 C13H15N2O+ 2 215.1179 -1.3
220.0753 C15H10NO+ 2 220.0757 -1.57
221.0837 C15H11NO+ 3 221.0835 0.88
222.0913 C15H12NO+ 3 222.0913 -0.13
223.0874 C14H11N2O+ 2 223.0866 3.81
223.0993 C15H13NO+ 3 223.0992 0.45
224.1071 C15H14NO+ 3 224.107 0.41
225.1029 C14H13N2O+ 3 225.1022 2.82
225.1143 C15H15NO+ 2 225.1148 -2.28
226.1224 C15H16NO+ 2 226.1226 -0.89
227.1184 C14H15N2O+ 3 227.1179 2.44
231.1036 C17H13N+ 2 231.1043 -2.9
234.0913 C16H12NO+ 3 234.0913 -0.07
235.0868 C15H11N2O+ 3 235.0866 0.75
235.0995 C16H13NO+ 3 235.0992 1.58
236.095 C15H12N2O+ 3 236.0944 2.39
236.1069 C16H14NO+ 3 236.107 -0.21
236.1282 C13H18NO3+ 3 236.1281 0.13
237.1025 C15H13N2O+ 3 237.1022 0.99
237.1148 C16H15NO+ 3 237.1148 -0.18
238.1108 C15H14N2O+ 3 238.1101 2.93
238.1226 C16H16NO+ 3 238.1226 -0.03
239.1178 C15H15N2O+ 3 239.1179 -0.5
245.1203 C18H15N+ 3 245.1199 1.72
246.0911 C17H12NO+ 3 246.0913 -1.14
247.0991 C17H13NO+ 3 247.0992 -0.43
248.1068 C17H14NO+ 3 248.107 -0.77
249.1023 C16H13N2O+ 3 249.1022 0.43
249.1149 C17H15NO+ 3 249.1148 0.54
250.1097 C16H14N2O+ 3 250.1101 -1.26
250.1229 C17H16NO+ 3 250.1226 0.93
251.1179 C16H15N2O+ 3 251.1179 0.05
252.1251 C16H16N2O+ 2 252.1257 -2.53
253.1337 C16H17N2O+ 3 253.1335 0.7
258.0917 C18H12NO+ 3 258.0913 1.31
259.0992 C18H13NO+ 3 259.0992 0.33
260.1069 C18H14NO+ 3 260.107 -0.53
261.1151 C18H15NO+ 3 261.1148 0.95
262.1228 C18H16NO+ 3 262.1226 0.56
264.1255 C17H16N2O+ 3 264.1257 -0.66
264.1394 C18H18NO+ 3 264.1383 4.19
265.1336 C17H17N2O+ 3 265.1335 0.12
273.1147 C19H15NO+ 3 273.1148 -0.42
274.1233 C19H16NO+ 3 274.1226 2.33
276.1018 C18H14NO2+ 2 276.1019 -0.27
276.1375 C19H18NO+ 3 276.1383 -2.73
288.1391 C20H18NO+ 3 288.1383 2.76
290.1173 C19H16NO2+ 2 290.1176 -0.89
291.149 C19H19N2O+ 3 291.1492 -0.52
304.1331 C20H18NO2+ 2 304.1332 -0.47
305.1643 C20H21N2O+ 3 305.1648 -1.82
336.1589 C21H22NO3+ 3 336.1594 -1.68
350.1619 C21H22N2O3+ 4 350.1625 -1.63
364.1739 C16H28O9+ 4 364.1728 3.08
365.1853 C22H25N2O3+ 4 365.186 -1.78
PK$NUM_PEAK: 212
PK$PEAK: m/z int. rel.int.
53.0386 23989.4 26
55.0178 2878.2 3
55.0544 6620.4 7
56.0495 9751.7 10
65.0385 13890.5 15
66.0465 3033.6 3
67.0542 14098.7 15
68.0495 5710 6
69.0335 2963.7 3
70.0651 9695.1 10
71.049 17728.7 19
75.044 11897.5 13
77.0385 3484.9 3
78.0464 4377.8 4
79.0542 83296 92
80.0494 12932.9 14
81.0335 47399.4 52
81.0699 42336.1 46
82.065 4312 4
83.0491 3909.1 4
85.0284 4018.9 4
91.0542 59701.6 65
92.0495 3656.4 4
93.0334 6517.6 7
93.0574 5604 6
93.0699 7442.2 8
94.0414 15314.4 16
94.0652 30026.3 33
95.0492 45469.4 50
96.057 33621.7 37
97.0648 8902.3 9
99.044 3565.9 3
101.0597 5978.6 6
103.0542 12551.6 13
105.0335 3033.9 3
105.0447 12772.5 14
105.0698 9995.5 11
106.0415 2770.3 3
106.0651 16912 18
107.0491 10935.9 12
107.0728 5345.9 5
108.0569 25062.9 27
108.0807 9196.7 10
109.0286 9038.2 9
109.0648 63621.9 70
111.044 22252 24
111.0805 11797.6 13
113.0233 4111.9 4
113.0597 11460.8 12
115.0542 37294.7 41
116.0622 8774 9
117.0572 13408.5 14
117.0699 22096.2 24
118.0651 17429.5 19
119.0493 6325.3 6
119.0855 3264.1 3
120.081 23014.7 25
121.0286 9076.8 10
121.0649 19837.5 21
122.0363 46354.2 51
122.0727 4545.3 5
123.0443 3920.2 4
123.0804 5932 6
124.0519 84367.5 93
125.0599 5708.4 6
128.0471 7227.6 7
128.0621 4108.8 4
129.0698 12294.1 13
130.0652 45836.5 50
131.049 7026.4 7
131.073 136746 151
132.0445 2935.4 3
132.0571 9527.4 10
132.0809 43253.1 47
133.0649 5942.9 6
134.0602 4077.4 4
135.044 6305 6
135.0803 6240.5 6
136.0758 6075.2 6
137.0232 15038.7 16
137.0597 5866.3 6
139.0754 140520.4 155
141.0184 10150.5 11
142.0652 27959.6 30
143.073 148964.6 164
144.0568 10036 11
144.0808 51589.7 57
145.0521 8902.2 9
145.0649 10062.1 11
145.0886 13397.5 14
146.0601 22435.9 24
146.0965 11139 12
147.068 17851.7 19
147.0804 43033.7 47
148.0758 33889.7 37
149.0598 14064.3 15
150.0915 4832.4 5
151.0391 19054.6 21
152.0468 191622.2 211
154.064 5631.6 6
156.0416 21346.7 23
156.0808 7678.2 8
157.0886 9335.1 10
158.0601 14063.5 15
158.0725 3235.9 3
159.0679 348186.1 384
160.0757 86570.8 95
161.0599 8604.9 9
161.0836 32218.5 35
162.0913 15755.6 17
163.0756 3929.9 4
164.1072 6133 6
167.0704 27469.4 30
168.0807 4353.4 4
169.0517 2664.5 2
169.0885 8023.7 8
170.0594 8874.6 9
171.0679 5223.4 5
172.0758 20814.6 23
173.0837 45004 49
174.0914 903891.6 999
175.075 6808.3 7
176.107 9522.7 10
178.0865 7038.3 7
179.0701 3033.8 3
181.0878 7737.9 8
182.0598 3940.1 4
183.0682 3909.9 4
184.0368 10891.8 12
184.0761 19229 21
185.0814 55308.2 61
186.0914 40412.7 44
187.0993 15951 17
188.1072 25418.7 28
190.0862 10729.8 11
192.102 30275.8 33
193.0872 4693 5
195.0653 603064.7 666
196.0758 5964.7 6
197.0834 12383.8 13
198.0914 25341.6 28
199.0867 21329.5 23
199.0992 11501 12
200.1066 22623.8 25
201.1023 6033.7 6
204.0814 3288.7 3
204.1019 15148.1 16
205.0883 5169.2 5
206.0965 5839.9 6
206.1181 5355.8 5
207.104 4328.2 4
210.0912 17614.3 19
211.0995 6437.3 7
212.0943 8746.3 9
212.1069 9520.5 10
213.1025 6258 6
214.1094 5894.9 6
215.1176 6793 7
220.0753 3403.7 3
221.0837 3269.3 3
222.0913 14216.9 15
223.0874 4296.8 4
223.0993 8333.4 9
224.1071 19780.4 21
225.1029 5057 5
225.1143 3757.9 4
226.1224 3508 3
227.1184 13895.7 15
231.1036 6184.7 6
234.0913 9364.1 10
235.0868 2652.3 2
235.0995 7169.6 7
236.095 3722.4 4
236.1069 13482.1 14
236.1282 7746.8 8
237.1025 6347.7 7
237.1148 9475.9 10
238.1108 3473.2 3
238.1226 15890.3 17
239.1178 10156.3 11
245.1203 6591 7
246.0911 7275.1 8
247.0991 10520.6 11
248.1068 20915.8 23
249.1023 7843.7 8
249.1149 6129.7 6
250.1097 6699.8 7
250.1229 11502 12
251.1179 32479 35
252.1251 3473.1 3
253.1337 9895.3 10
258.0917 6392.5 7
259.0992 3785.5 4
260.1069 15281.1 16
261.1151 10603.7 11
262.1228 15606.5 17
264.1255 7161 7
264.1394 4113.4 4
265.1336 26584.3 29
273.1147 5518 6
274.1233 12490.2 13
276.1018 3121 3
276.1375 16570.3 18
288.1391 6406.2 7
290.1173 5028.6 5
291.149 6252.9 6
304.1331 4413.4 4
305.1643 7909.1 8
336.1589 3791.3 4
350.1619 7799.1 8
364.1739 2717.9 3
365.1853 8535.9 9
//
