ACCESSION: MSBNK-NaToxAq-NA003693
RECORD_TITLE: Vincamin; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2327
CH$NAME: Vincamin
CH$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$SMILES: CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O
CH$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
CH$LINK: COMPTOX
DTXSID9040134
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 105% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.603 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 355.2016
MS$FOCUSED_ION: PRECURSOR_M/Z 355.2016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-0gvo-2890000000-2d59148c67058632267d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.41
67.0542 C5H7+ 1 67.0542 -0.01
68.0495 C4H6N+ 1 68.0495 0.37
70.0651 C4H8N+ 1 70.0651 -0.52
77.0386 C6H5+ 1 77.0386 0.81
79.0543 C6H7+ 1 79.0542 0.42
80.0495 C5H6N+ 1 80.0495 0.22
81.0336 C5H5O+ 1 81.0335 1.46
81.0699 C6H9+ 1 81.0699 0.6
82.0652 C5H8N+ 1 82.0651 0.67
83.0492 C5H7O+ 1 83.0491 0.12
84.0808 C5H10N+ 1 84.0808 0.62
91.0543 C7H7+ 1 91.0542 0.3
93.0572 C6H7N+ 1 93.0573 -1.03
93.0699 C7H9+ 1 93.0699 0.17
94.0652 C6H8N+ 1 94.0651 1
95.0494 C6H7O+ 1 95.0491 2.25
95.073 C6H9N+ 1 95.073 0.5
95.0856 C7H11+ 1 95.0855 0.55
96.0808 C6H10N+ 1 96.0808 0.34
98.0963 C6H12N+ 1 98.0964 -0.96
103.0542 C8H7+ 1 103.0542 -0.11
105.0448 C6H5N2+ 1 105.0447 0.98
105.0699 C8H9+ 1 105.0699 0.56
106.0653 C7H8N+ 1 106.0651 1.31
107.0857 C8H11+ 1 107.0855 1.49
108.0808 C7H10N+ 1 108.0808 0.59
109.0887 C7H11N+ 1 109.0886 0.95
110.0965 C7H12N+ 1 110.0964 0.53
112.1123 C7H14N+ 1 112.1121 2.38
115.0543 C9H7+ 1 115.0542 0.24
117.0574 C8H7N+ 1 117.0573 0.67
117.0699 C9H9+ 1 117.0699 -0.07
118.0652 C8H8N+ 1 118.0651 0.22
119.073 C8H9N+ 1 119.073 0.04
120.0809 C8H10N+ 1 120.0808 0.62
122.0597 C7H8NO+ 1 122.06 -2.73
122.0964 C8H12N+ 1 122.0964 -0.49
123.0682 C7H9NO+ 1 123.0679 3.06
123.0805 C8H11O+ 1 123.0804 0.31
123.1043 C8H13N+ 1 123.1043 0.39
124.0756 C7H10NO+ 1 124.0757 -0.46
124.1121 C8H14N+ 1 124.1121 0.08
128.0494 C9H6N+ 1 128.0495 -0.39
128.062 C10H8+ 1 128.0621 -0.17
129.0699 C10H9+ 1 129.0699 -0.17
130.0652 C9H8N+ 1 130.0651 0.33
131.0731 C9H9N+ 1 131.073 1.26
132.081 C9H10N+ 1 132.0808 1.61
134.0966 C9H12N+ 1 134.0964 1.25
135.0801 C9H11O+ 1 135.0804 -2.44
136.0759 C8H10NO+ 1 136.0757 1.63
142.0652 C10H8N+ 1 142.0651 0.71
143.0731 C10H9N+ 1 143.073 0.7
144.0808 C10H10N+ 1 144.0808 0.26
146.096 C10H12N+ 1 146.0964 -2.79
152.0621 C12H8+ 1 152.0621 0.26
152.107 C9H14NO+ 1 152.107 0.24
153.0699 C12H9+ 1 153.0699 0.25
154.0653 C11H8N+ 1 154.0651 0.95
155.0605 C10H7N2+ 1 155.0604 0.66
155.0728 C11H9N+ 1 155.073 -0.84
156.0809 C11H10N+ 1 156.0808 0.92
157.0886 C11H11N+ 1 157.0886 0.04
158.0965 C11H12N+ 1 158.0964 0.61
162.0911 C10H12NO+ 1 162.0913 -1.35
165.07 C13H9+ 1 165.0699 0.89
166.0652 C12H8N+ 1 166.0651 0.62
166.078 C13H10+ 1 166.0777 1.7
167.0731 C12H9N+ 1 167.073 0.88
167.0858 C13H11+ 1 167.0855 1.78
168.0808 C12H10N+ 1 168.0808 -0.03
169.0763 C11H9N2+ 1 169.076 1.7
169.0889 C12H11N+ 1 169.0886 1.86
170.06 C11H8NO+ 1 170.06 -0.17
170.0966 C12H12N+ 1 170.0964 0.95
178.0654 C13H8N+ 1 178.0651 1.73
178.0778 C14H10+ 1 178.0777 0.43
179.0733 C13H9N+ 1 179.073 1.89
179.0857 C14H11+ 1 179.0855 1.02
180.0808 C13H10N+ 1 180.0808 0.35
181.0765 C12H9N2+ 1 181.076 2.38
181.0887 C13H11N+ 1 181.0886 0.59
182.0966 C13H12N+ 1 182.0964 1.01
184.0751 C12H10NO+ 1 184.0757 -2.94
184.1126 C13H14N+ 1 184.1121 2.65
190.0655 C14H8N+ 1 190.0651 1.73
191.073 C14H9N+ 1 191.073 0.2
191.0855 C15H11+ 1 191.0855 -0.22
192.0808 C14H10N+ 1 192.0808 0.35
192.0936 C15H12+ 1 192.0934 1.05
193.0887 C14H11N+ 1 193.0886 0.5
194.0965 C14H12N+ 1 194.0964 0.41
195.0919 C13H11N2+ 1 195.0917 1.2
195.1046 C14H13N+ 1 195.1043 1.89
196.0758 C13H10NO+ 1 196.0757 0.37
196.1121 C14H14N+ 1 196.1121 0.01
202.0779 C16H10+ 1 202.0777 1.16
203.0731 C15H9N+ 1 203.073 0.63
204.0808 C15H10N+ 1 204.0808 -0.13
205.0886 C15H11N+ 1 205.0886 0.24
206.0965 C15H12N+ 1 206.0964 0.3
207.1043 C15H13N+ 1 207.1043 0.44
208.0756 C14H10NO+ 1 208.0757 -0.33
208.1121 C15H14N+ 1 208.1121 0.21
209.108 C14H13N2+ 1 209.1073 3.06
209.1205 C15H15N+ 1 209.1199 2.83
216.0808 C16H10N+ 1 216.0808 0.07
217.0886 C16H11N+ 1 217.0886 -0.15
218.0964 C16H12N+ 1 218.0964 -0.08
219.0921 C15H11N2+ 1 219.0917 1.94
219.1044 C16H13N+ 1 219.1043 0.75
220.1121 C16H14N+ 1 220.1121 0.32
221.121 C16H15N+ 1 221.1199 4.87
222.0912 C15H12NO+ 1 222.0913 -0.62
222.1274 C16H16N+ 1 222.1277 -1.55
223.1234 C15H15N2+ 1 223.123 1.96
224.0697 C14H10NO2+ 1 224.0706 -3.85
230.096 C17H12N+ 1 230.0964 -1.67
231.1045 C17H13N+ 1 231.1043 1.11
232.1123 C17H14N+ 1 232.1121 0.97
233.084 C16H11NO+ 1 233.0835 2.25
233.1077 C16H13N2+ 1 233.1073 1.44
233.1207 C17H15N+ 1 233.1199 3.58
234.0911 C16H12NO+ 1 234.0913 -1.22
234.1275 C17H16N+ 1 234.1277 -1.06
236.0715 C15H10NO2+ 1 236.0706 3.8
237.0792 C15H11NO2+ 1 237.0784 3.14
237.1378 C16H17N2+ 1 237.1386 -3.42
238.0862 C15H12NO2+ 1 238.0863 -0.14
247.1233 C17H15N2+ 1 247.123 1.16
248.0706 C16H10NO2+ 1 248.0706 -0.14
248.1311 C17H16N2+ 1 248.1308 1.09
248.1444 C18H18N+ 1 248.1434 4.16
249.0784 C16H11NO2+ 1 249.0784 -0.08
250.0863 C16H12NO2+ 1 250.0863 0.05
251.0941 C16H13NO2+ 1 251.0941 -0.01
252.1022 C16H14NO2+ 1 252.1019 1.32
253.1105 C16H15NO2+ 1 253.1097 2.95
262.0865 C17H12NO2+ 1 262.0863 0.78
263.0943 C17H13NO2+ 1 263.0941 0.72
264.1019 C17H14NO2+ 1 264.1019 -0.14
265.1109 C17H15NO2+ 1 265.1097 4.29
266.1176 C17H16NO2+ 1 266.1176 0.1
275.0951 C18H13NO2+ 1 275.0941 3.64
276.1019 C18H14NO2+ 1 276.1019 -0.18
277.1102 C18H15NO2+ 1 277.1097 1.87
278.1175 C18H16NO2+ 1 278.1176 -0.05
280.133 C18H18NO2+ 1 280.1332 -0.8
290.1179 C19H16NO2+ 1 290.1176 1.31
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
55.0541 1930 21
67.0542 19999.8 221
68.0495 3587.6 39
70.0651 8766.5 96
77.0386 6010.3 66
79.0543 13237.4 146
80.0495 3590.6 39
81.0336 2072.5 22
81.0699 8161.5 90
82.0652 3550.6 39
83.0492 10125.3 111
84.0808 1859.9 20
91.0543 24912.7 275
93.0572 1692.2 18
93.0699 12309.9 136
94.0652 5516.4 61
95.0494 3066.4 33
95.073 6001.2 66
95.0856 28410.5 314
96.0808 7022.6 77
98.0963 2069 22
103.0542 8707.9 96
105.0448 5285.9 58
105.0699 13447 148
106.0653 3907.3 43
107.0857 3516.6 38
108.0808 6755.4 74
109.0887 2964.8 32
110.0965 17419.9 192
112.1123 1902.3 21
115.0543 17272.4 191
117.0574 7963.6 88
117.0699 20470 226
118.0652 5198.2 57
119.073 3576.7 39
120.0809 3001.4 33
122.0597 2620.3 28
122.0964 3058.4 33
123.0682 1256.4 13
123.0805 4148.3 45
123.1043 1610.3 17
124.0756 4021.4 44
124.1121 11322 125
128.0494 4873.5 53
128.062 5478.5 60
129.0699 7023.9 77
130.0652 18770.7 207
131.0731 5538.4 61
132.081 3604 39
134.0966 6800.6 75
135.0801 1505.8 16
136.0759 1901.7 21
142.0652 5135.2 56
143.0731 34535.1 381
144.0808 90328 999
146.096 1037.3 11
152.0621 1300.6 14
152.107 3452.6 38
153.0699 1821.9 20
154.0653 7636.3 84
155.0605 11190.7 123
155.0728 3520.1 38
156.0809 9185.1 101
157.0886 5391.3 59
158.0965 3867.7 42
162.0911 1100.1 12
165.07 8436.1 93
166.0652 2642.6 29
166.078 2046.7 22
167.0731 17347.5 191
167.0858 1739.8 19
168.0808 16240.8 179
169.0763 1010.1 11
169.0889 2459.3 27
170.06 2161.3 23
170.0966 3156.8 34
178.0654 2684.1 29
178.0778 7627.6 84
179.0733 4585.2 50
179.0857 3308.1 36
180.0808 29105.6 321
181.0765 1147.7 12
181.0887 11597.8 128
182.0966 7427.9 82
184.0751 1257.8 13
184.1126 1946.9 21
190.0655 4925.5 54
191.073 17961.4 198
191.0855 1743.7 19
192.0808 20897.2 231
192.0936 2011.1 22
193.0887 32812.2 362
194.0965 20372.5 225
195.0919 1204.8 13
195.1046 3646.1 40
196.0758 1372.9 15
196.1121 3175.5 35
202.0779 1444.8 15
203.0731 3171.6 35
204.0808 59854.8 661
205.0886 31297.9 346
206.0965 40131.2 443
207.1043 14111.1 156
208.0756 2248.9 24
208.1121 17143.9 189
209.108 2765.7 30
209.1205 2324.7 25
216.0808 2677.4 29
217.0886 19977.8 220
218.0964 37190.3 411
219.0921 3976 43
219.1044 17567 194
220.1121 24433.5 270
221.121 3499.9 38
222.0912 3251.4 35
222.1274 6693.4 74
223.1234 5824.8 64
224.0697 1206.4 13
230.096 4348 48
231.1045 2786.6 30
232.1123 7995.2 88
233.084 1138.1 12
233.1077 2672.8 29
233.1207 3030.2 33
234.0911 1245.4 13
234.1275 7492.3 82
236.0715 1876.8 20
237.0792 1724.9 19
237.1378 1896.2 20
238.0862 30081.9 332
247.1233 7308.7 80
248.0706 1908 21
248.1311 1687.3 18
248.1444 1539.8 17
249.0784 4361 48
250.0863 19432.9 214
251.0941 48956.8 541
252.1022 21790.2 240
253.1105 4375 48
262.0865 3674.9 40
263.0943 4932.1 54
264.1019 83422.4 922
265.1109 10295.5 113
266.1176 30636.9 338
275.0951 2922.7 32
276.1019 8419.7 93
277.1102 1556.8 17
278.1175 28800.3 318
280.133 3779.9 41
290.1179 3004.9 33
//
