ACCESSION: MSBNK-LCSB-LU016805
RECORD_TITLE: Vincamine; 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 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 6603
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6602
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 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$CHROMATOGRAPHY: RETENTION_TIME 12.617 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 32618903
MS$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$SPLASH: splash10-00kf-2790000000-f5f23afac28c376cb8da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.03
53.0386 C4H5+ 1 53.0386 0.15
55.0178 C3H3O+ 1 55.0178 -0.59
55.0542 C4H7+ 1 55.0542 0.3
56.0495 C3H6N+ 1 56.0495 0.11
57.0698 C4H9+ 1 57.0699 -2.16
58.0651 C3H8N+ 1 58.0651 -0.12
59.0491 C3H7O+ 1 59.0491 -0.56
65.0385 C5H5+ 1 65.0386 -1.82
67.0541 C5H7+ 1 67.0542 -1.19
68.0494 C4H6N+ 1 68.0495 -0.9
69.0334 C4H5O+ 1 69.0335 -1.79
69.0573 C4H7N+ 1 69.0573 0.01
69.0698 C5H9+ 1 69.0699 -1.69
70.065 C4H8N+ 1 70.0651 -1.28
72.0442 C3H6NO+ 1 72.0444 -2.47
72.0808 C4H10N+ 1 72.0808 -0.15
77.0386 C6H5+ 1 77.0386 0.65
79.0541 C6H7+ 1 79.0542 -1.22
80.0494 C5H6N+ 1 80.0495 -1.17
81.0335 C5H5O+ 1 81.0335 0.39
81.0573 C5H7N+ 1 81.0573 -0.05
81.0698 C6H9+ 1 81.0699 -0.93
82.0651 C5H8N+ 1 82.0651 -0.72
83.0491 C5H7O+ 1 83.0491 -0.86
83.0728 C5H9N+ 1 83.073 -2.22
84.0807 C5H10N+ 1 84.0808 -1.31
85.0648 C5H9O+ 1 85.0648 0.27
91.0542 C7H7+ 1 91.0542 -0.58
92.0494 C6H6N+ 1 92.0495 -1.17
93.0573 C6H7N+ 1 93.0573 0.43
93.0699 C7H9+ 1 93.0699 -0.17
94.0651 C6H8N+ 1 94.0651 -0.6
95.0491 C6H7O+ 1 95.0491 -0.19
95.073 C6H9N+ 1 95.073 0.56
95.0855 C7H11+ 1 95.0855 -0.6
96.0443 C5H6NO+ 1 96.0444 -0.77
96.0807 C6H10N+ 1 96.0808 -0.62
97.0886 C6H11N+ 1 97.0886 -0.5
98.0964 C6H12N+ 1 98.0964 -0.39
100.0757 C5H10NO+ 1 100.0757 -0.07
103.0541 C8H7+ 1 103.0542 -0.75
104.0495 C7H6N+ 1 104.0495 0.14
105.0447 C6H5N2+ 1 105.0447 -0.02
105.0699 C8H9+ 1 105.0699 -0.14
106.0651 C7H8N+ 1 106.0651 -0.5
107.049 C7H7O+ 1 107.0491 -1.05
107.0728 C7H9N+ 1 107.073 -1.24
107.0855 C8H11+ 1 107.0855 -0.48
108.0442 C6H6NO+ 1 108.0444 -1.47
108.0807 C7H10N+ 1 108.0808 -0.77
109.0648 C7H9O+ 1 109.0648 -0.11
109.0885 C7H11N+ 1 109.0886 -0.86
109.1012 C8H13+ 1 109.1012 0.09
110.0964 C7H12N+ 1 110.0964 -0.47
111.1042 C7H13N+ 1 111.1043 -0.43
112.112 C7H14N+ 1 112.1121 -0.32
115.0542 C9H7+ 1 115.0542 -0.44
116.0493 C8H6N+ 1 116.0495 -1.49
117.0573 C8H7N+ 1 117.0573 -0.34
117.0698 C9H9+ 1 117.0699 -0.49
118.065 C8H8N+ 1 118.0651 -0.75
119.0492 C8H7O+ 1 119.0491 0.43
119.0602 C7H7N2+ 1 119.0604 -1.77
119.0728 C8H9N+ 1 119.073 -1.03
119.0855 C9H11+ 1 119.0855 -0.03
120.0808 C8H10N+ 1 120.0808 0.35
121.0648 C8H9O+ 1 121.0648 -0.33
121.0885 C8H11N+ 1 121.0886 -0.88
122.0601 C7H8NO+ 1 122.06 0.1
122.0964 C8H12N+ 1 122.0964 -0.47
123.0677 C7H9NO+ 1 123.0679 -1.42
123.0804 C8H11O+ 1 123.0804 -0.51
123.1043 C8H13N+ 1 123.1043 0.12
124.0757 C7H10NO+ 1 124.0757 -0.15
124.112 C8H14N+ 1 124.1121 -0.58
127.0542 C10H7+ 1 127.0542 -0.1
128.0495 C9H6N+ 1 128.0495 0.48
128.062 C10H8+ 1 128.0621 -0.73
129.0573 C9H7N+ 1 129.0573 -0.08
129.0698 C10H9+ 1 129.0699 -0.7
130.065 C9H8N+ 1 130.0651 -0.76
131.0729 C9H9N+ 1 131.073 -0.49
131.0855 C10H11+ 1 131.0855 -0.51
132.057 C9H8O+ 1 132.057 -0.07
132.0807 C9H10N+ 1 132.0808 -0.35
133.0648 C9H9O+ 1 133.0648 -0.16
133.0884 C9H11N+ 1 133.0886 -1.46
134.0963 C9H12N+ 1 134.0964 -0.86
135.0803 C9H11O+ 1 135.0804 -1.24
135.1042 C9H13N+ 1 135.1043 -0.03
136.0757 C8H10NO+ 1 136.0757 0.39
136.112 C9H14N+ 1 136.1121 -0.35
137.0962 C9H13O+ 1 137.0961 0.72
138.1276 C9H16N+ 1 138.1277 -1.07
140.0491 C10H6N+ 1 140.0495 -2.45
141.07 C11H9+ 1 141.0699 1.03
142.0651 C10H8N+ 1 142.0651 -0.12
143.0729 C10H9N+ 1 143.073 -0.52
144.0807 C10H10N+ 1 144.0808 -0.6
145.0647 C10H9O+ 1 145.0648 -0.75
145.0885 C10H11N+ 1 145.0886 -0.9
146.06 C9H8NO+ 1 146.06 -0.5
146.0964 C10H12N+ 1 146.0964 -0.03
147.0811 C10H11O+ 1 147.0804 4.28
148.0759 C9H10NO+ 1 148.0757 1.1
148.1121 C10H14N+ 1 148.1121 -0.1
150.0914 C9H12NO+ 1 150.0913 0.21
150.1277 C10H16N+ 1 150.1277 0.15
151.0753 C9H11O2+ 1 151.0754 -0.14
152.1069 C9H14NO+ 1 152.107 -0.66
153.0699 C12H9+ 1 153.0699 0.08
153.1147 C9H15NO+ 1 153.1148 -0.93
154.0649 C11H8N+ 1 154.0651 -1.27
154.0861 C8H12NO2+ 1 154.0863 -1.14
155.0604 C10H7N2+ 1 155.0604 -0.04
155.0727 C11H9N+ 1 155.073 -1.34
155.0856 C12H11+ 1 155.0855 0.22
156.0807 C11H10N+ 1 156.0808 -0.23
157.076 C10H9N2+ 1 157.076 -0.39
157.0885 C11H11N+ 1 157.0886 -0.4
158.0603 C10H8NO+ 1 158.06 1.51
158.0963 C11H12N+ 1 158.0964 -0.57
160.0754 C10H10NO+ 1 160.0757 -1.52
160.112 C11H14N+ 1 160.1121 -0.62
162.0912 C10H12NO+ 1 162.0913 -0.7
163.075 C10H11O2+ 1 163.0754 -2.04
164.1071 C10H14NO+ 1 164.107 0.47
165.0697 C13H9+ 1 165.0699 -0.98
166.0654 C12H8N+ 1 166.0651 1.73
166.0775 C13H10+ 1 166.0777 -1.05
166.1227 C10H16NO+ 1 166.1226 0.5
167.0729 C12H9N+ 1 167.073 -0.37
167.0857 C13H11+ 1 167.0855 1.17
168.0806 C12H10N+ 1 168.0808 -0.89
169.0758 C11H9N2+ 2 169.076 -1.12
169.0884 C12H11N+ 2 169.0886 -0.95
170.06 C11H8NO+ 1 170.06 -0.16
170.0835 C11H10N2+ 2 170.0838 -2.17
170.0962 C12H12N+ 2 170.0964 -1.29
171.0915 C11H11N2+ 2 171.0917 -1.06
172.0754 C11H10NO+ 1 172.0757 -1.45
172.1121 C12H14N+ 1 172.1121 0.01
174.0911 C11H12NO+ 1 174.0913 -1.39
178.0647 C13H8N+ 2 178.0651 -2.38
178.0776 C14H10+ 1 178.0777 -0.34
179.073 C13H9N+ 1 179.073 0.04
179.0854 C14H11+ 1 179.0855 -0.66
180.0806 C13H10N+ 2 180.0808 -0.88
181.0761 C12H9N2+ 2 181.076 0.17
181.0884 C13H11N+ 2 181.0886 -0.94
181.1005 C14H13+ 1 181.1012 -3.9
182.0837 C12H10N2+ 2 182.0838 -0.73
182.0964 C13H12N+ 2 182.0964 -0.33
183.0918 C12H11N2+ 1 183.0917 0.54
183.1042 C13H13N+ 2 183.1043 -0.22
184.0754 C12H10NO+ 1 184.0757 -1.48
184.0997 C12H12N2+ 1 184.0995 0.97
184.1118 C13H14N+ 2 184.1121 -1.28
186.0917 C12H12NO+ 1 186.0913 2.1
186.1273 C13H16N+ 2 186.1277 -2.13
188.071 C11H10NO2+ 1 188.0706 1.92
189.0706 C15H9+ 1 189.0699 3.59
190.065 C14H8N+ 2 190.0651 -0.57
190.0776 C15H10+ 1 190.0777 -0.43
191.0729 C14H9N+ 2 191.073 -0.47
191.0853 C15H11+ 1 191.0855 -1.12
192.0807 C14H10N+ 2 192.0808 -0.52
192.0931 C15H12+ 1 192.0934 -1.25
193.0886 C14H11N+ 2 193.0886 -0.02
193.101 C15H13+ 1 193.1012 -0.98
194.0598 C13H8NO+ 1 194.06 -1.13
194.0964 C14H12N+ 2 194.0964 -0.23
194.1176 C11H16NO2+ 1 194.1176 0.34
195.0919 C13H11N2+ 1 195.0917 1.37
195.1041 C14H13N+ 2 195.1043 -0.83
196.0758 C13H10NO+ 1 196.0757 0.56
196.099 C13H12N2+ 2 196.0995 -2.74
196.1119 C14H14N+ 2 196.1121 -0.96
197.0835 C13H11NO+ 1 197.0835 -0.04
197.1068 C13H13N2+ 2 197.1073 -2.47
197.119 C14H15N+ 2 197.1199 -4.34
198.0911 C13H12NO+ 1 198.0913 -1.17
198.1273 C14H16N+ 2 198.1277 -2.29
202.0775 C16H10+ 1 202.0777 -1.19
202.0869 C12H12NO2+ 1 202.0863 3.07
203.0734 C15H9N+ 1 203.073 2.31
203.0852 C16H11+ 1 203.0855 -1.61
204.0807 C15H10N+ 2 204.0808 -0.59
205.0885 C15H11N+ 2 205.0886 -0.48
206.0963 C15H12N+ 2 206.0964 -0.45
207.1042 C15H13N+ 2 207.1043 -0.35
207.1163 C16H15+ 1 207.1168 -2.5
208.0757 C14H10NO+ 1 208.0757 0.09
208.1119 C15H14N+ 2 208.1121 -0.91
209.0837 C14H11NO+ 1 209.0835 0.92
209.1073 C14H13N2+ 2 209.1073 -0.28
209.1198 C15H15N+ 2 209.1199 -0.65
210.0912 C14H12NO+ 1 210.0913 -0.8
210.1167 C14H14N2+ 1 210.1151 7.23
210.1276 C15H16N+ 2 210.1277 -0.77
211.0988 C14H13NO+ 1 211.0992 -1.71
211.1229 C14H15N2+ 2 211.123 -0.36
212.1065 C14H14NO+ 1 212.107 -2.18
212.128 C11H18NO3+ 2 212.1281 -0.43
214.0852 C13H12NO2+ 1 214.0863 -5.13
215.0851 C17H11+ 1 215.0855 -2.13
216.0808 C16H10N+ 2 216.0808 0.11
217.0885 C16H11N+ 2 217.0886 -0.57
218.0963 C16H12N+ 2 218.0964 -0.75
219.0925 C15H11N2+ 1 219.0917 3.81
219.104 C16H13N+ 2 219.1043 -0.93
220.1118 C16H14N+ 2 220.1121 -1.04
221.0834 C15H11NO+ 1 221.0835 -0.42
221.1073 C15H13N2+ 2 221.1073 -0.17
221.1197 C16H15N+ 2 221.1199 -0.81
222.0915 C15H12NO+ 1 222.0913 0.63
222.1158 C15H14N2+ 1 222.1151 3.01
222.1275 C16H16N+ 2 222.1277 -0.98
223.0991 C15H13NO+ 1 223.0992 -0.37
223.1229 C15H15N2+ 2 223.123 -0.53
223.1354 C16H17N+ 2 223.1356 -0.61
224.0704 C14H10NO2+ 1 224.0706 -0.85
224.1074 C15H14NO+ 1 224.107 1.7
224.1305 C15H16N2+ 2 224.1308 -1.25
224.1433 C16H18N+ 2 224.1434 -0.31
225.0783 C14H11NO2+ 1 225.0784 -0.62
225.1389 C15H17N2+ 2 225.1386 1.01
226.0867 C14H12NO2+ 1 226.0863 2.17
226.1225 C15H16NO+ 1 226.1226 -0.56
230.0965 C17H12N+ 2 230.0964 0.36
231.1044 C17H13N+ 2 231.1043 0.77
232.0756 C16H10NO+ 1 232.0757 -0.22
232.0996 C16H12N2+ 2 232.0995 0.61
232.1118 C17H14N+ 2 232.1121 -0.98
233.0836 C16H11NO+ 1 233.0835 0.46
233.1071 C16H13N2+ 2 233.1073 -1.01
233.1198 C17H15N+ 2 233.1199 -0.23
234.0916 C16H12NO+ 1 234.0913 0.93
234.1275 C17H16N+ 2 234.1277 -1.06
235.1225 C16H15N2+ 2 235.123 -2.19
235.1355 C17H17N+ 2 235.1356 -0.32
236.0701 C15H10NO2+ 1 236.0706 -2.22
236.1069 C16H14NO+ 1 236.107 -0.58
236.1434 C17H18N+ 2 236.1434 -0.03
237.0784 C15H11NO2+ 1 237.0784 -0.2
237.1016 C15H13N2O+ 1 237.1022 -2.54
237.1152 C16H15NO+ 1 237.1148 1.83
237.1383 C16H17N2+ 2 237.1386 -1.35
237.1511 C17H19N+ 2 237.1512 -0.33
238.0861 C15H12NO2+ 1 238.0863 -0.81
238.1222 C16H16NO+ 1 238.1226 -1.87
239.0939 C15H13NO2+ 1 239.0941 -0.79
239.1542 C16H19N2+ 2 239.1543 -0.14
244.1117 C18H14N+ 2 244.1121 -1.62
245.1198 C18H15N+ 2 245.1199 -0.53
246.0913 C17H12NO+ 1 246.0913 -0.17
246.1273 C18H16N+ 2 246.1277 -1.75
247.0991 C17H13NO+ 1 247.0992 -0.14
247.1227 C17H15N2+ 2 247.123 -1.22
247.136 C18H17N+ 2 247.1356 1.98
248.0709 C16H10NO2+ 1 248.0706 1.08
248.1067 C17H14NO+ 1 248.107 -1.17
248.1303 C17H16N2+ 2 248.1308 -1.99
248.1433 C18H18N+ 2 248.1434 -0.28
249.0784 C16H11NO2+ 1 249.0784 0.05
249.1017 C16H13N2O+ 1 249.1022 -2.24
249.1383 C17H17N2+ 2 249.1386 -1.23
249.1515 C18H19N+ 2 249.1512 1.27
250.086 C16H12NO2+ 1 250.0863 -1.03
250.1224 C17H16NO+ 1 250.1226 -1
250.1581 C18H20N+ 2 250.159 -3.9
251.0939 C16H13NO2+ 1 251.0941 -0.82
252.1017 C16H14NO2+ 1 252.1019 -0.98
253.1096 C16H15NO2+ 1 253.1097 -0.59
253.1695 C17H21N2+ 2 253.1699 -1.73
254.1174 C16H16NO2+ 1 254.1176 -0.75
260.1429 C19H18N+ 2 260.1434 -1.93
261.1389 C18H17N2+ 2 261.1386 1.09
262.086 C17H12NO2+ 1 262.0863 -1
262.123 C18H16NO+ 1 262.1226 1.18
262.1465 C18H18N2+ 2 262.1464 0.11
263.0944 C17H13NO2+ 1 263.0941 1.05
263.1537 C18H19N2+ 2 263.1543 -2.25
264.1017 C17H14NO2+ 1 264.1019 -0.61
265.1095 C17H15NO2+ 1 265.1097 -0.76
266.1174 C17H16NO2+ 1 266.1176 -0.68
267.1251 C17H17NO2+ 1 267.1254 -1.06
268.133 C17H18NO2+ 1 268.1332 -0.75
275.0942 C18H13NO2+ 1 275.0941 0.54
275.1173 C18H15N2O+ 1 275.1179 -2.03
276.1019 C18H14NO2+ 1 276.1019 -0.16
277.1098 C18H15NO2+ 1 277.1097 0.35
277.1693 C19H21N2+ 2 277.1699 -2.34
278.1173 C18H16NO2+ 1 278.1176 -0.79
279.1255 C18H17NO2+ 1 279.1254 0.27
280.133 C18H18NO2+ 1 280.1332 -0.75
281.1411 C18H19NO2+ 1 281.141 0.19
290.1172 C19H16NO2+ 1 290.1176 -1.2
291.1261 C19H17NO2+ 1 291.1254 2.54
292.1339 C19H18NO2+ 1 292.1332 2.39
293.1429 C19H19NO2+ 1 293.141 6.3
294.1488 C19H20NO2+ 1 294.1489 -0.19
295.1808 C19H23N2O+ 1 295.1805 1
304.1333 C20H18NO2+ 1 304.1332 0.26
307.1439 C19H19N2O2+ 1 307.1441 -0.73
308.1666 C20H22NO2+ 1 308.1645 6.66
PK$NUM_PEAK: 307
PK$PEAK: m/z int. rel.int.
53.0022 8649.5 3
53.0386 44779 15
55.0178 39177.5 13
55.0542 130634 46
56.0495 135092.2 48
57.0698 6203.2 2
58.0651 38349.3 13
59.0491 11617.6 4
65.0385 33274.9 11
67.0541 389795.2 138
68.0494 115572.4 41
69.0334 16685 5
69.0573 9636.7 3
69.0698 28664.5 10
70.065 458039.4 162
72.0442 7608.1 2
72.0808 4803 1
77.0386 15095.5 5
79.0541 269674.8 95
80.0494 82714.2 29
81.0335 29731.2 10
81.0573 12366.1 4
81.0698 133886.5 47
82.0651 83573.6 29
83.0491 318266.4 113
83.0728 18331.6 6
84.0807 71137.4 25
85.0648 10655.3 3
91.0542 408024.2 145
92.0494 15173.1 5
93.0573 24427.3 8
93.0699 252295.9 89
94.0651 105070.1 37
95.0491 110176.4 39
95.073 51309.9 18
95.0855 467185.1 166
96.0443 15771.5 5
96.0807 135209.3 48
97.0886 17103.4 6
98.0964 75819.2 26
100.0757 6518.2 2
103.0541 88441 31
104.0495 13629.4 4
105.0447 23169 8
105.0699 254459.9 90
106.0651 66890.5 23
107.049 20376.7 7
107.0728 16602.8 5
107.0855 160825.8 57
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//