ACCESSION: MSBNK-LCSB-LU016803
RECORD_TITLE: Vincamine; 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 168
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6691
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6689
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Vincamine
CH$NAME: methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H26N2O3
CH$EXACT_MASS: 354.1943
CH$SMILES: CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=C4C=CC=C1)[C@](O)(C2)C(=O)OC
CH$IUPAC: InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1
CH$LINK: CAS
1617-90-9
CH$LINK: CHEBI
9985
CH$LINK: KEGG
D08677
CH$LINK: PUBCHEM
CID:15376
CH$LINK: INCHIKEY
RXPRRQLKFXBCSJ-GIVPXCGWSA-N
CH$LINK: CHEMSPIDER
14635
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.617 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 355.2016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14848716
MS$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$SPLASH: splash10-000f-0395000000-2beddfe5428fb0044981
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 1
58.0651 C3H8N+ 1 58.0651 -0.39
67.0541 C5H7+ 1 67.0542 -1.76
68.0494 C4H6N+ 1 68.0495 -1.57
70.0651 C4H8N+ 1 70.0651 -0.3
79.0542 C6H7+ 1 79.0542 -0.25
81.0698 C6H9+ 1 81.0699 -1.5
82.0653 C5H8N+ 1 82.0651 1.6
83.0492 C5H7O+ 1 83.0491 0.24
84.0807 C5H10N+ 1 84.0808 -0.94
91.0541 C7H7+ 1 91.0542 -0.91
93.0699 C7H9+ 1 93.0699 0.4
94.0649 C6H8N+ 1 94.0651 -2.23
95.0854 C7H11+ 1 95.0855 -0.84
96.0808 C6H10N+ 1 96.0808 -0.22
98.0964 C6H12N+ 1 98.0964 -0.31
105.0696 C8H9+ 1 105.0699 -2.83
106.0651 C7H8N+ 1 106.0651 -0.36
107.0854 C8H11+ 1 107.0855 -1.48
108.0808 C7H10N+ 1 108.0808 0.15
109.0649 C7H9O+ 1 109.0648 0.8
109.101 C8H13+ 1 109.1012 -1.17
110.0599 C6H8NO+ 1 110.06 -0.88
110.0965 C7H12N+ 1 110.0964 0.36
111.1042 C7H13N+ 1 111.1043 -0.02
112.1122 C7H14N+ 1 112.1121 0.84
117.0699 C9H9+ 1 117.0699 -0.16
118.0648 C8H8N+ 1 118.0651 -2.95
119.0856 C9H11+ 1 119.0855 0.42
120.0804 C8H10N+ 1 120.0808 -2.96
121.0649 C8H9O+ 1 121.0648 0.8
122.0599 C7H8NO+ 1 122.06 -1.27
122.0965 C8H12N+ 1 122.0964 0.91
123.0805 C8H11O+ 1 123.0804 0.79
124.0758 C7H10NO+ 1 124.0757 1.21
124.1121 C8H14N+ 1 124.1121 0.28
129.0703 C10H9+ 1 129.0699 3.21
130.0652 C9H8N+ 1 130.0651 0.77
132.0808 C9H10N+ 1 132.0808 0.11
133.0648 C9H9O+ 1 133.0648 -0.27
134.0965 C9H12N+ 1 134.0964 0.28
135.0805 C9H11O+ 1 135.0804 0.35
136.0755 C8H10NO+ 1 136.0757 -1.63
136.1122 C9H14N+ 1 136.1121 0.89
138.0913 C8H12NO+ 1 138.0913 -0.57
138.1278 C9H16N+ 1 138.1277 0.47
143.0725 C10H9N+ 1 143.073 -3.4
144.0808 C10H10N+ 1 144.0808 0.35
146.0965 C10H12N+ 1 146.0964 0.17
150.0914 C9H12NO+ 1 150.0913 0.51
151.0755 C9H11O2+ 1 151.0754 0.97
152.107 C9H14NO+ 1 152.107 0.25
154.0652 C11H8N+ 1 154.0651 0.22
154.0862 C8H12NO2+ 1 154.0863 -0.55
156.081 C11H10N+ 1 156.0808 1.53
158.0965 C11H12N+ 1 158.0964 0.68
159.0918 C10H11N2+ 1 159.0917 0.53
160.0756 C10H10NO+ 1 160.0757 -0.28
160.1119 C11H14N+ 1 160.1121 -1.09
162.0913 C10H12NO+ 1 162.0913 -0.04
163.0754 C10H11O2+ 1 163.0754 0.11
164.1069 C10H14NO+ 1 164.107 -0.83
165.091 C10H13O2+ 1 165.091 -0.31
167.071 C12H9N+ 2 167.073 -11.78
168.0807 C12H10N+ 1 168.0808 -0.34
169.0771 C11H9N2+ 1 169.076 6.1
169.0863 C12H11N+ 2 169.0886 -13.86
170.0601 C11H8NO+ 1 170.06 0.2
170.0967 C12H12N+ 1 170.0964 1.67
171.0915 C11H11N2+ 2 171.0917 -0.8
172.0994 C11H12N2+ 1 172.0995 -0.33
172.1123 C12H14N+ 1 172.1121 1.52
174.0914 C11H12NO+ 1 174.0913 0.62
177.0916 C11H13O2+ 1 177.091 3.46
180.081 C13H10N+ 1 180.0808 1.07
180.1017 C10H14NO2+ 1 180.1019 -0.94
181.0883 C13H11N+ 2 181.0886 -1.53
182.0813 C12H10N2+ 2 182.0838 -14.14
182.0964 C13H12N+ 2 182.0964 -0.41
184.0758 C12H10NO+ 1 184.0757 0.34
184.0996 C12H12N2+ 1 184.0995 0.72
184.1121 C13H14N+ 2 184.1121 -0.12
185.1076 C12H13N2+ 1 185.1073 1.73
186.091 C12H12NO+ 1 186.0913 -1.67
192.1019 C11H14NO2+ 1 192.1019 -0.1
193.0886 C14H11N+ 2 193.0886 -0.1
194.0965 C14H12N+ 2 194.0964 0.63
194.1177 C11H16NO2+ 1 194.1176 0.5
195.1034 C14H13N+ 2 195.1043 -4.35
196.0972 C13H12N2+ 2 196.0995 -11.92
196.1118 C14H14N+ 2 196.1121 -1.27
197.1073 C13H13N2+ 2 197.1073 0.01
197.1197 C14H15N+ 2 197.1199 -1.24
198.0921 C13H12NO+ 1 198.0913 3.84
198.1276 C14H16N+ 2 198.1277 -0.44
199.0869 C12H11N2O+ 1 199.0866 1.4
202.0865 C12H12NO2+ 1 202.0863 1.34
204.0811 C15H10N+ 2 204.0808 1.81
204.1012 C12H14NO2+ 1 204.1019 -3.26
205.0887 C15H11N+ 2 205.0886 0.63
206.0964 C15H12N+ 2 206.0964 -0.08
206.1175 C12H16NO2+ 1 206.1176 -0.43
207.1044 C15H13N+ 2 207.1043 0.91
207.1164 C16H15+ 1 207.1168 -2.2
208.0759 C14H10NO+ 1 208.0757 1.19
208.1121 C15H14N+ 2 208.1121 0.27
209.1199 C15H15N+ 2 209.1199 -0.07
210.1159 C14H14N2+ 1 210.1151 3.75
210.1278 C15H16N+ 2 210.1277 0.32
212.1282 C11H18NO3+ 2 212.1281 0.14
216.1019 C13H14NO2+ 1 216.1019 -0.23
217.0889 C16H11N+ 2 217.0886 1.26
218.0963 C16H12N+ 2 218.0964 -0.47
218.1172 C13H16NO2+ 1 218.1176 -1.51
219.104 C16H13N+ 2 219.1043 -1.35
220.112 C16H14N+ 2 220.1121 -0.49
221.1084 C15H13N2+ 1 221.1073 5
221.1199 C16H15N+ 2 221.1199 0.09
222.1277 C16H16N+ 2 222.1277 -0.16
223.1351 C16H17N+ 2 223.1356 -2.12
224.1086 C15H14NO+ 1 224.107 7.01
224.1299 C15H16N2+ 2 224.1308 -3.84
224.1433 C16H18N+ 2 224.1434 -0.18
225.1381 C15H17N2+ 2 225.1386 -2.31
226.0857 C14H12NO2+ 1 226.0863 -2.48
226.1228 C15H16NO+ 1 226.1226 0.65
228.103 C14H14NO2+ 1 228.1019 4.81
232.1126 C17H14N+ 2 232.1121 2.04
233.084 C16H11NO+ 1 233.0835 1.96
233.1195 C17H15N+ 2 233.1199 -1.74
234.1148 C16H14N2+ 2 234.1151 -1.37
234.1278 C17H16N+ 2 234.1277 0.18
235.1231 C16H15N2+ 2 235.123 0.73
235.1355 C17H17N+ 2 235.1356 -0.25
236.1072 C16H14NO+ 1 236.107 0.78
236.1434 C17H18N+ 2 236.1434 0.29
237.077 C15H11NO2+ 1 237.0784 -6.18
237.1389 C16H17N2+ 2 237.1386 0.97
237.1505 C17H19N+ 2 237.1512 -3.16
238.0864 C15H12NO2+ 1 238.0863 0.53
238.1227 C16H16NO+ 1 238.1226 0.24
238.159 C17H20N+ 2 238.159 -0.05
239.0939 C15H13NO2+ 1 239.0941 -0.6
239.155 C16H19N2+ 2 239.1543 3.05
240.102 C15H14NO2+ 1 240.1019 0.32
242.1173 C15H16NO2+ 1 242.1176 -1.09
246.1278 C18H16N+ 2 246.1277 0.36
247.0997 C17H13NO+ 1 247.0992 2.08
247.1355 C18H17N+ 2 247.1356 -0.36
248.1067 C17H14NO+ 1 248.107 -1.29
248.1303 C17H16N2+ 2 248.1308 -1.93
248.1434 C18H18N+ 2 248.1434 -0.1
249.1148 C17H15NO+ 1 249.1148 -0.1
249.1383 C17H17N2+ 2 249.1386 -1.23
249.1514 C18H19N+ 2 249.1512 0.72
250.123 C17H16NO+ 1 250.1226 1.56
250.159 C18H20N+ 2 250.159 -0.18
251.0944 C16H13NO2+ 1 251.0941 1.18
251.1539 C17H19N2+ 2 251.1543 -1.61
252.102 C16H14NO2+ 1 252.1019 0.29
252.1385 C17H18NO+ 1 252.1383 0.74
253.11 C16H15NO2+ 1 253.1097 1.15
253.1699 C17H21N2+ 2 253.1699 -0.23
254.1175 C16H16NO2+ 1 254.1176 -0.09
258.1122 C15H16NO3+ 2 258.1125 -1.16
260.1428 C19H18N+ 2 260.1434 -2.4
262.1232 C18H16NO+ 1 262.1226 2
264.1018 C17H14NO2+ 1 264.1019 -0.49
265.1099 C17H15NO2+ 1 265.1097 0.62
266.1176 C17H16NO2+ 1 266.1176 0.01
266.1539 C18H20NO+ 1 266.1539 -0.03
267.1254 C17H17NO2+ 1 267.1254 0.2
268.1332 C17H18NO2+ 1 268.1332 0.04
274.1228 C19H16NO+ 1 274.1226 0.55
275.1174 C18H15N2O+ 1 275.1179 -1.81
276.1023 C18H14NO2+ 1 276.1019 1.27
276.1256 C18H16N2O+ 1 276.1257 -0.52
276.1395 C19H18NO+ 1 276.1383 4.34
277.1093 C18H15NO2+ 1 277.1097 -1.63
277.1337 C18H17N2O+ 1 277.1335 0.66
277.1698 C19H21N2+ 2 277.1699 -0.47
278.1174 C18H16NO2+ 1 278.1176 -0.68
278.1543 C19H20NO+ 1 278.1539 1.16
278.1777 C19H22N2+ 2 278.1778 -0.29
279.1087 C17H15N2O2+ 1 279.1128 -14.81
279.1255 C18H17NO2+ 1 279.1254 0.27
280.1332 C18H18NO2+ 1 280.1332 0.01
281.1419 C18H19NO2+ 1 281.141 3.02
282.149 C18H20NO2+ 1 282.1489 0.37
290.1175 C19H16NO2+ 1 290.1176 -0.26
291.1253 C19H17NO2+ 1 291.1254 -0.4
292.1333 C19H18NO2+ 1 292.1332 0.3
293.1417 C19H19NO2+ 1 293.141 2.14
294.1489 C19H20NO2+ 1 294.1489 0.12
295.1806 C19H23N2O+ 1 295.1805 0.27
305.1649 C20H21N2O+ 1 305.1648 0.21
306.1491 C20H20NO2+ 1 306.1489 0.69
307.1435 C19H19N2O2+ 1 307.1441 -1.82
308.1663 C20H22NO2+ 1 308.1645 5.67
309.1597 C19H21N2O2+ 1 309.1598 -0.2
309.1948 C20H25N2O+ 1 309.1961 -4.28
310.1802 C20H24NO2+ 1 310.1802 0.25
320.1645 C21H22NO2+ 1 320.1645 -0.01
322.1674 C20H22N2O2+ 1 322.1676 -0.44
324.1597 C20H22NO3+ 1 324.1594 0.83
325.1908 C20H25N2O2+ 1 325.1911 -0.73
326.1763 C20H24NO3+ 1 326.1751 3.66
337.1911 C21H25N2O2+ 1 337.1911 0.17
338.1754 C21H24NO3+ 1 338.1751 0.88
355.2017 C21H27N2O3+ 1 355.2016 0.32
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
56.0495 28244.6 15
58.0651 12428.3 6
67.0541 2979.8 1
68.0494 11153.9 6
70.0651 99561.7 53
79.0542 3460.5 1
81.0698 4268.1 2
82.0653 5111.5 2
83.0492 24778.8 13
84.0807 16570.4 8
91.0541 7555 4
93.0699 16909 9
94.0649 2670.9 1
95.0854 12329.4 6
96.0808 9221.5 4
98.0964 16255 8
105.0696 4374.8 2
106.0651 4033.6 2
107.0854 15346 8
108.0808 9372.4 5
109.0649 9537.8 5
109.101 3356.8 1
110.0599 4152 2
110.0965 72553.6 39
111.1042 15432.8 8
112.1122 26441.9 14
117.0699 9156.8 4
118.0648 3978.6 2
119.0856 4758.6 2
120.0804 3409.9 1
121.0649 10059.4 5
122.0599 9703.9 5
122.0965 16277 8
123.0805 17743.9 9
124.0758 4982.6 2
124.1121 52750.1 28
129.0703 3412.2 1
130.0652 33662.7 18
132.0808 11751.6 6
133.0648 4946 2
134.0965 35754.6 19
135.0805 19454.7 10
136.0755 6608 3
136.1122 4595.6 2
138.0913 3150 1
138.1278 10601.5 5
143.0725 4086.9 2
144.0808 979548.1 530
146.0965 12566.8 6
150.0914 10615.8 5
151.0755 12040.1 6
152.107 290872.8 157
154.0652 3382.2 1
154.0862 8321.1 4
156.081 21458.5 11
158.0965 50490.2 27
159.0918 4001.5 2
160.0756 3448.4 1
160.1119 5867.8 3
162.0913 46241.1 25
163.0754 4216.9 2
164.1069 14208.1 7
165.091 9754.9 5
167.071 3584.9 1
168.0807 6892.9 3
169.0771 2853.1 1
169.0863 8955.2 4
170.0601 10974.1 5
170.0967 21074.1 11
171.0915 10996.1 5
172.0994 5527 2
172.1123 10543 5
174.0914 5589.7 3
177.0916 6053.6 3
180.081 11068.5 5
180.1017 11690.1 6
181.0883 19095.4 10
182.0813 7769.9 4
182.0964 16264.6 8
184.0758 7463.1 4
184.0996 4137.8 2
184.1121 8723.7 4
185.1076 6512.9 3
186.091 5980 3
192.1019 9340.3 5
193.0886 4611.8 2
194.0965 12392.1 6
194.1177 85162.1 46
195.1034 6312.6 3
196.0972 9756.2 5
196.1118 9690.5 5
197.1073 10381.3 5
197.1197 3715.3 2
198.0921 13714.6 7
198.1276 9795.2 5
199.0869 3431.4 1
202.0865 8795.6 4
204.0811 4381.4 2
204.1012 3186.9 1
205.0887 5670.3 3
206.0964 21331.1 11
206.1175 7308 3
207.1044 8009.6 4
207.1164 2892.5 1
208.0759 7710.4 4
208.1121 26528.8 14
209.1199 28765.5 15
210.1159 4806.5 2
210.1278 27279.3 14
212.1282 413859 224
216.1019 9722.9 5
217.0889 5096.5 2
218.0963 6316.9 3
218.1172 6269.1 3
219.104 13673.8 7
220.112 24932.9 13
221.1084 5000.6 2
221.1199 32808.6 17
222.1277 67458.7 36
223.1351 13696.7 7
224.1086 2920.4 1
224.1299 22268.3 12
224.1433 47725.9 25
225.1381 3995.7 2
226.0857 5512 2
226.1228 8137.1 4
228.103 3382.1 1
232.1126 7329.6 3
233.084 5270.5 2
233.1195 4959.1 2
234.1148 4736.5 2
234.1278 69684.5 37
235.1231 5303.8 2
235.1355 35969.6 19
236.1072 12874 6
236.1434 80380 43
237.077 3270.7 1
237.1389 5150.5 2
237.1505 17260.9 9
238.0864 7816.4 4
238.1227 12092.9 6
238.159 8684.3 4
239.0939 39760.5 21
239.155 5413.1 2
240.102 18397 9
242.1173 5923 3
246.1278 34442.9 18
247.0997 2779 1
247.1355 6801.3 3
248.1067 4881.9 2
248.1303 13031.4 7
248.1434 52670.7 28
249.1148 3984.3 2
249.1383 17636.7 9
249.1514 31720.2 17
250.123 6392.7 3
250.159 80107.6 43
251.0944 5705.8 3
251.1539 5267.9 2
252.102 37426.5 20
252.1385 15307.4 8
253.11 28566.6 15
253.1699 40135.5 21
254.1175 22978.3 12
258.1122 3966.7 2
260.1428 17122.2 9
262.1232 18982.1 10
264.1018 13303 7
265.1099 75105 40
266.1176 74678.8 40
266.1539 32251.7 17
267.1254 114655.6 62
268.1332 303057.3 164
274.1228 11652.2 6
275.1174 5308.7 2
276.1023 6975 3
276.1256 26411.5 14
276.1395 8390.1 4
277.1093 6392.4 3
277.1337 12073.3 6
277.1698 114107.5 61
278.1174 19151.9 10
278.1543 14880.7 8
278.1777 31112.4 16
279.1087 5242.7 2
279.1255 82670.6 44
280.1332 1027730.2 556
281.1419 7517.5 4
282.149 68425 37
290.1175 16644.1 9
291.1253 45786.7 24
292.1333 57572 31
293.1417 54517.8 29
294.1489 1229383.6 665
295.1806 234710.5 127
305.1649 35519.3 19
306.1491 55218 29
307.1435 81096.2 43
308.1663 601013.5 325
309.1597 41993.1 22
309.1948 4034.6 2
310.1802 61534.1 33
320.1645 54474.5 29
322.1674 7190.8 3
324.1597 6676 3
325.1908 6124.4 3
326.1763 20186.2 10
337.1911 1845663.2 999
338.1754 17440.8 9
355.2017 280657.9 151
//
