ACCESSION: MSBNK-LCSB-LU016804
RECORD_TITLE: Vincamine; 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 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 6612
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6611
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 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$CHROMATOGRAPHY: RETENTION_TIME 12.617 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 29955664
MS$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$SPLASH: splash10-000x-1690000000-444bc2d9d53f32b51c09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.15
55.018 C3H3O+ 1 55.0178 2.53
55.0542 C4H7+ 1 55.0542 0.37
56.0495 C3H6N+ 1 56.0495 0.45
58.0651 C3H8N+ 1 58.0651 0.2
59.0491 C3H7O+ 1 59.0491 -0.56
65.0385 C5H5+ 1 65.0386 -1.94
67.0542 C5H7+ 1 67.0542 -0.62
68.0494 C4H6N+ 1 68.0495 -0.67
69.0334 C4H5O+ 1 69.0335 -0.68
69.0572 C4H7N+ 1 69.0573 -1.21
69.0698 C5H9+ 1 69.0699 -0.69
70.0651 C4H8N+ 1 70.0651 -0.63
72.0444 C3H6NO+ 1 72.0444 -0.14
72.0806 C4H10N+ 1 72.0808 -2.26
79.0542 C6H7+ 1 79.0542 -0.06
80.0495 C5H6N+ 1 80.0495 0.36
81.0336 C5H5O+ 1 81.0335 0.86
81.0699 C6H9+ 1 81.0699 -0.28
82.0652 C5H8N+ 1 82.0651 0.39
83.0491 C5H7O+ 1 83.0491 -0.31
83.073 C5H9N+ 1 83.073 0.35
84.0808 C5H10N+ 1 84.0808 0.33
85.0648 C5H9O+ 1 85.0648 0.27
91.0543 C7H7+ 1 91.0542 0.43
92.0494 C6H6N+ 1 92.0495 -0.34
93.0574 C6H7N+ 1 93.0573 1.17
93.0699 C7H9+ 1 93.0699 0.56
94.0652 C6H8N+ 1 94.0651 0.61
95.0492 C6H7O+ 1 95.0491 0.38
95.0729 C6H9N+ 1 95.073 -0.73
95.0855 C7H11+ 1 95.0855 0.2
96.0444 C5H6NO+ 1 96.0444 0.5
96.0808 C6H10N+ 1 96.0808 0.73
98.0965 C6H12N+ 1 98.0964 0.31
100.0757 C5H10NO+ 1 100.0757 -0.07
103.0544 C8H7+ 1 103.0542 1.33
105.0699 C8H9+ 1 105.0699 0.66
106.065 C7H8N+ 1 106.0651 -1.3
107.0492 C7H7O+ 1 107.0491 0.52
107.0855 C8H11+ 1 107.0855 -0.13
108.0808 C7H10N+ 1 108.0808 0.01
109.0649 C7H9O+ 1 109.0648 0.8
109.0885 C7H11N+ 1 109.0886 -0.65
109.1013 C8H13+ 1 109.1012 0.79
110.0964 C7H12N+ 1 110.0964 0.08
111.1042 C7H13N+ 1 111.1043 -0.08
112.1121 C7H14N+ 1 112.1121 0.02
115.0542 C9H7+ 1 115.0542 -0.44
117.0572 C8H7N+ 1 117.0573 -0.73
117.0699 C9H9+ 1 117.0699 0.23
118.0652 C8H8N+ 1 118.0651 0.35
119.0493 C8H7O+ 1 119.0491 1.52
119.0732 C8H9N+ 1 119.073 2.24
119.0854 C9H11+ 1 119.0855 -0.67
120.0808 C8H10N+ 1 120.0808 0.22
121.0648 C8H9O+ 1 121.0648 0.3
121.0885 C8H11N+ 1 121.0886 -0.44
122.0601 C7H8NO+ 1 122.06 0.16
122.0964 C8H12N+ 1 122.0964 -0.03
123.0805 C8H11O+ 1 123.0804 0.29
123.1042 C8H13N+ 1 123.1043 -0.37
124.0756 C7H10NO+ 1 124.0757 -0.58
124.1121 C8H14N+ 1 124.1121 0.34
128.0496 C9H6N+ 1 128.0495 1.2
128.0621 C10H8+ 1 128.0621 0.58
129.0699 C10H9+ 1 129.0699 0.49
130.0651 C9H8N+ 1 130.0651 0.18
131.073 C9H9N+ 1 131.073 0.44
131.0853 C10H11+ 1 131.0855 -1.45
132.0572 C9H8O+ 1 132.057 1.43
132.0808 C9H10N+ 1 132.0808 0.35
133.0648 C9H9O+ 1 133.0648 0.07
133.0886 C9H11N+ 1 133.0886 -0.2
134.0964 C9H12N+ 1 134.0964 -0.17
135.0804 C9H11O+ 1 135.0804 -0.11
135.1042 C9H13N+ 1 135.1043 -0.37
136.0757 C8H10NO+ 1 136.0757 -0.06
136.1123 C9H14N+ 1 136.1121 1.89
137.0962 C9H13O+ 1 137.0961 0.94
138.0912 C8H12NO+ 1 138.0913 -1.12
138.1278 C9H16N+ 1 138.1277 0.7
142.0653 C10H8N+ 1 142.0651 1.49
143.0732 C10H9N+ 1 143.073 1.4
144.0808 C10H10N+ 1 144.0808 0.03
145.065 C10H9O+ 1 145.0648 1.46
145.0886 C10H11N+ 1 145.0886 -0.05
146.0601 C9H8NO+ 1 146.06 0.44
146.0964 C10H12N+ 1 146.0964 -0.45
147.0802 C10H11O+ 1 147.0804 -1.63
148.0756 C9H10NO+ 1 148.0757 -0.45
148.1121 C10H14N+ 1 148.1121 0.42
150.0913 C9H12NO+ 1 150.0913 0
150.128 C10H16N+ 1 150.1277 2.08
151.0755 C9H11O2+ 1 151.0754 1.07
152.107 C9H14NO+ 1 152.107 0.05
153.0701 C12H9+ 1 153.0699 1.28
153.115 C9H15NO+ 1 153.1148 0.97
154.0647 C11H8N+ 2 154.0651 -2.75
154.0861 C8H12NO2+ 1 154.0863 -1.04
155.0603 C10H7N2+ 1 155.0604 -0.33
155.0728 C11H9N+ 1 155.073 -0.75
156.0808 C11H10N+ 1 156.0808 0.16
157.0888 C11H11N+ 1 157.0886 1.44
158.0601 C10H8NO+ 1 158.06 0.35
158.0964 C11H12N+ 1 158.0964 -0.09
160.0757 C10H10NO+ 1 160.0757 -0.09
160.1118 C11H14N+ 1 160.1121 -1.57
162.0913 C10H12NO+ 1 162.0913 -0.04
163.0754 C10H11O2+ 1 163.0754 0.11
164.107 C10H14NO+ 1 164.107 -0.18
165.0698 C13H9+ 1 165.0699 -0.24
165.0911 C10H13O2+ 1 165.091 0.61
166.0783 C13H10+ 1 166.0777 3.55
166.1227 C10H16NO+ 1 166.1226 0.5
167.073 C12H9N+ 1 167.073 0.55
168.0808 C12H10N+ 1 168.0808 0.29
169.0761 C11H9N2+ 1 169.076 0.33
169.0877 C12H11N+ 2 169.0886 -5.38
170.06 C11H8NO+ 1 170.06 -0.43
170.0964 C12H12N+ 1 170.0964 -0.21
171.0917 C11H11N2+ 1 171.0917 0.01
172.0756 C11H10NO+ 1 172.0757 -0.3
172.0994 C11H12N2+ 1 172.0995 -0.51
172.1119 C12H14N+ 2 172.1121 -1.14
174.0915 C11H12NO+ 1 174.0913 0.71
177.0911 C11H13O2+ 1 177.091 0.44
178.0779 C14H10+ 1 178.0777 0.86
179.0854 C14H11+ 1 179.0855 -0.83
180.0807 C13H10N+ 2 180.0808 -0.37
180.1017 C10H14NO2+ 1 180.1019 -1.02
181.0756 C12H9N2+ 2 181.076 -2.19
181.0886 C13H11N+ 2 181.0886 -0.1
181.1012 C14H13+ 1 181.1012 0.31
182.0825 C12H10N2+ 2 182.0838 -7.69
182.0964 C13H12N+ 2 182.0964 0.09
183.092 C12H11N2+ 1 183.0917 1.87
183.1038 C13H13N+ 2 183.1043 -2.64
184.0758 C12H10NO+ 1 184.0757 0.34
184.0999 C12H12N2+ 1 184.0995 2.05
184.1121 C13H14N+ 2 184.1121 0.04
185.1074 C12H13N2+ 2 185.1073 0.33
186.0911 C12H12NO+ 1 186.0913 -1.35
186.1279 C13H16N+ 1 186.1277 0.9
188.0702 C11H10NO2+ 1 188.0706 -1.9
190.0647 C14H8N+ 2 190.0651 -2.42
191.073 C14H9N+ 2 191.073 0.41
191.0846 C15H11+ 1 191.0855 -4.79
192.0807 C14H10N+ 2 192.0808 -0.44
192.0924 C15H12+ 1 192.0934 -5.06
192.1018 C11H14NO2+ 1 192.1019 -0.34
193.0887 C14H11N+ 2 193.0886 0.53
193.1012 C15H13+ 1 193.1012 -0.11
194.0599 C13H8NO+ 1 194.06 -0.58
194.0965 C14H12N+ 2 194.0964 0.48
194.1177 C11H16NO2+ 1 194.1176 0.58
195.1042 C14H13N+ 2 195.1043 -0.36
196.0759 C13H10NO+ 1 196.0757 0.87
196.0969 C13H12N2+ 2 196.0995 -13.4
196.1121 C14H14N+ 2 196.1121 0.28
197.0842 C13H11NO+ 1 197.0835 3.68
197.1075 C13H13N2+ 2 197.1073 1.02
197.1193 C14H15N+ 2 197.1199 -3.25
198.0918 C13H12NO+ 1 198.0913 2.3
198.1279 C14H16N+ 2 198.1277 0.79
199.0869 C12H11N2O+ 1 199.0866 1.4
202.0861 C12H12NO2+ 1 202.0863 -0.78
204.0807 C15H10N+ 2 204.0808 -0.21
204.1021 C12H14NO2+ 1 204.1019 0.78
205.0887 C15H11N+ 2 205.0886 0.41
206.0965 C15H12N+ 2 206.0964 0.22
207.1043 C15H13N+ 2 207.1043 0.17
207.1169 C16H15+ 1 207.1168 0.45
208.0755 C14H10NO+ 1 208.0757 -1.01
208.112 C15H14N+ 2 208.1121 -0.39
209.1078 C14H13N2+ 1 209.1073 2.21
209.1198 C15H15N+ 2 209.1199 -0.29
210.0917 C14H12NO+ 1 210.0913 1.81
210.1276 C15H16N+ 2 210.1277 -0.41
211.1232 C14H15N2+ 2 211.123 1.23
212.1074 C14H14NO+ 1 212.107 1.85
212.1281 C11H18NO3+ 2 212.1281 -0.07
214.0865 C13H12NO2+ 1 214.0863 1.07
216.1025 C13H14NO2+ 1 216.1019 2.67
217.0883 C16H11N+ 2 217.0886 -1.42
218.0964 C16H12N+ 2 218.0964 -0.19
219.1043 C16H13N+ 2 219.1043 0.11
220.1121 C16H14N+ 2 220.1121 0
221.0834 C15H11NO+ 1 221.0835 -0.56
221.1075 C15H13N2+ 2 221.1073 0.59
221.1198 C16H15N+ 2 221.1199 -0.46
222.0915 C15H12NO+ 1 222.0913 0.84
222.1276 C16H16N+ 2 222.1277 -0.5
223.0992 C15H13NO+ 1 223.0992 0.32
223.1229 C15H15N2+ 2 223.123 -0.19
223.1357 C16H17N+ 2 223.1356 0.55
224.1076 C15H14NO+ 1 224.107 2.72
224.1307 C15H16N2+ 2 224.1308 -0.23
224.1434 C16H18N+ 2 224.1434 -0.11
225.0777 C14H11NO2+ 1 225.0784 -3.33
225.1385 C15H17N2+ 2 225.1386 -0.34
226.0862 C14H12NO2+ 1 226.0863 -0.46
226.1226 C15H16NO+ 1 226.1226 -0.16
228.1024 C14H14NO2+ 1 228.1019 2.07
230.097 C17H12N+ 2 230.0964 2.54
231.104 C17H13N+ 2 231.1043 -0.94
232.0758 C16H10NO+ 1 232.0757 0.5
232.1119 C17H14N+ 2 232.1121 -0.65
233.0834 C16H11NO+ 1 233.0835 -0.66
233.1073 C16H13N2+ 2 233.1073 0.11
233.12 C17H15N+ 2 233.1199 0.29
234.1277 C17H16N+ 2 234.1277 -0.14
235.123 C16H15N2+ 2 235.123 0.02
235.1354 C17H17N+ 2 235.1356 -0.64
236.1069 C16H14NO+ 1 236.107 -0.39
236.1433 C17H18N+ 2 236.1434 -0.29
237.0786 C15H11NO2+ 1 237.0784 0.58
237.1161 C16H15NO+ 1 237.1148 5.37
237.1385 C16H17N2+ 2 237.1386 -0.58
237.1515 C17H19N+ 2 237.1512 1.34
238.0862 C15H12NO2+ 1 238.0863 -0.17
238.1226 C16H16NO+ 1 238.1226 -0.21
238.159 C17H20N+ 2 238.159 0.01
239.094 C15H13NO2+ 1 239.0941 -0.34
239.1544 C16H19N2+ 2 239.1543 0.49
240.1016 C15H14NO2+ 1 240.1019 -1.21
242.1174 C15H16NO2+ 1 242.1176 -0.59
244.1115 C18H14N+ 2 244.1121 -2.24
245.12 C18H15N+ 2 245.1199 0.34
246.0922 C17H12NO+ 1 246.0913 3.55
246.1277 C18H16N+ 2 246.1277 -0.08
247.0993 C17H13NO+ 1 247.0992 0.66
247.1229 C17H15N2+ 2 247.123 -0.48
247.1358 C18H17N+ 2 247.1356 0.99
248.107 C17H14NO+ 1 248.107 0.12
248.1304 C17H16N2+ 2 248.1308 -1.44
248.1435 C18H18N+ 2 248.1434 0.46
249.1021 C16H13N2O+ 1 249.1022 -0.64
249.1149 C17H15NO+ 1 249.1148 0.51
249.1384 C17H17N2+ 2 249.1386 -0.86
249.1514 C18H19N+ 2 249.1512 0.9
250.0865 C16H12NO2+ 1 250.0863 0.8
250.1228 C17H16NO+ 1 250.1226 0.71
250.1589 C18H20N+ 2 250.159 -0.36
251.0939 C16H13NO2+ 1 251.0941 -0.58
251.1543 C17H19N2+ 2 251.1543 0.1
252.102 C16H14NO2+ 1 252.1019 0.41
252.138 C17H18NO+ 1 252.1383 -1.01
253.1096 C16H15NO2+ 1 253.1097 -0.41
253.1701 C17H21N2+ 2 253.1699 0.5
254.1176 C16H16NO2+ 1 254.1176 0.27
260.1434 C19H18N+ 2 260.1434 -0.05
261.1385 C18H17N2+ 2 261.1386 -0.43
262.0864 C17H12NO2+ 1 262.0863 0.52
262.1228 C18H16NO+ 1 262.1226 0.72
262.1463 C18H18N2+ 2 262.1464 -0.47
263.1543 C18H19N2+ 2 263.1543 0.19
264.1019 C17H14NO2+ 1 264.1019 -0.15
265.1097 C17H15NO2+ 1 265.1097 -0.07
266.1176 C17H16NO2+ 1 266.1176 0.01
266.153 C18H20NO+ 1 266.1539 -3.58
267.1253 C17H17NO2+ 1 267.1254 -0.26
268.1332 C17H18NO2+ 1 268.1332 -0.07
274.1229 C19H16NO+ 1 274.1226 1.11
275.118 C18H15N2O+ 1 275.1179 0.52
276.1021 C18H14NO2+ 1 276.1019 0.61
276.1237 C18H16N2O+ 1 276.1257 -7.15
276.1389 C19H18NO+ 1 276.1383 2.13
277.1095 C18H15NO2+ 1 277.1097 -0.86
277.1345 C18H17N2O+ 1 277.1335 3.3
277.1699 C19H21N2+ 2 277.1699 -0.14
278.1175 C18H16NO2+ 1 278.1176 -0.02
278.1781 C19H22N2+ 2 278.1778 1.36
279.1255 C18H17NO2+ 1 279.1254 0.38
280.1332 C18H18NO2+ 1 280.1332 -0.09
281.1421 C18H19NO2+ 1 281.141 3.67
282.1487 C18H20NO2+ 1 282.1489 -0.6
290.1176 C19H16NO2+ 1 290.1176 0.27
291.1252 C19H17NO2+ 1 291.1254 -0.61
292.1334 C19H18NO2+ 1 292.1332 0.82
293.1422 C19H19NO2+ 1 293.141 4.01
294.1489 C19H20NO2+ 1 294.1489 0.02
295.1803 C19H23N2O+ 1 295.1805 -0.55
304.1339 C20H18NO2+ 1 304.1332 2.27
305.1645 C20H21N2O+ 1 305.1648 -0.99
306.1487 C20H20NO2+ 1 306.1489 -0.41
307.144 C19H19N2O2+ 1 307.1441 -0.33
308.1666 C20H22NO2+ 1 308.1645 6.95
309.1597 C19H21N2O2+ 1 309.1598 -0.3
310.1794 C20H24NO2+ 1 310.1802 -2.31
320.1643 C21H22NO2+ 1 320.1645 -0.58
322.169 C20H22N2O2+ 1 322.1676 4.39
337.1911 C21H25N2O2+ 1 337.1911 -0.01
355.2019 C21H27N2O3+ 1 355.2016 0.92
PK$NUM_PEAK: 294
PK$PEAK: m/z int. rel.int.
53.0386 10065.2 3
55.018 11094.9 3
55.0542 48173.5 16
56.0495 128154.6 43
58.0651 45826.6 15
59.0491 10071.7 3
65.0385 4734.7 1
67.0542 109678.9 37
68.0494 61126.9 20
69.0334 8425.8 2
69.0572 5334.9 1
69.0698 19149.5 6
70.0651 400888.5 136
72.0444 4170.1 1
72.0806 8048 2
79.0542 72235.6 24
80.0495 30634.7 10
81.0336 10907.3 3
81.0699 46354.2 15
82.0652 30234.4 10
83.0491 230464 78
83.073 12292.3 4
84.0808 67899.8 23
85.0648 9647.7 3
91.0543 121758 41
92.0494 7893.1 2
93.0574 10081.9 3
93.0699 140021.8 47
94.0652 33968.4 11
95.0492 45472.4 15
95.0729 13014.9 4
95.0855 209732.3 71
96.0444 5073 1
96.0808 52749.5 17
98.0965 62134.5 21
100.0757 9116 3
103.0544 21846.2 7
105.0699 119610.3 40
106.065 28837.6 9
107.0492 10187.1 3
107.0855 136078.1 46
108.0808 62218.7 21
109.0649 40124.5 13
109.0885 7858.5 2
109.1013 19270 6
110.0964 329867.8 112
111.1042 65410.8 22
112.1121 96175.6 32
115.0542 30763.9 10
117.0572 11785.9 4
117.0699 194289.3 65
118.0652 34734.4 11
119.0493 6671.7 2
119.0732 12331 4
119.0854 33145.5 11
120.0808 39166.8 13
121.0648 67902.3 23
121.0885 8520.5 2
122.0601 71349.6 24
122.0964 71562.6 24
123.0805 137733.5 46
123.1042 30718.6 10
124.0756 48335.9 16
124.1121 315641.2 107
128.0496 8001.4 2
128.0621 8215.6 2
129.0699 40126.2 13
130.0651 161515.9 54
131.073 36387.2 12
131.0853 4948.6 1
132.0572 8134.6 2
132.0808 73657.3 25
133.0648 48192.8 16
133.0886 6180.5 2
134.0964 298820.2 101
135.0804 101068.9 34
135.1042 17107.1 5
136.0757 40358.4 13
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//
