ACCESSION: MSBNK-NaToxAq-NA003691
RECORD_TITLE: Vincamin; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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-2790000000-e66f50cf3fc33d0e678a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.1
67.0542 C5H7+ 1 67.0542 -0.24
68.0494 C4H6N+ 1 68.0495 -1.43
70.0651 C4H8N+ 1 70.0651 -0.31
77.0386 C6H5+ 1 77.0386 0.81
79.0543 C6H7+ 1 79.0542 0.42
80.0495 C5H6N+ 1 80.0495 0.13
81.0334 C5H5O+ 1 81.0335 -0.7
81.0699 C6H9+ 1 81.0699 0.23
82.0652 C5H8N+ 1 82.0651 0.48
83.0492 C5H7O+ 1 83.0491 0.58
84.0808 C5H10N+ 1 84.0808 0.17
91.0542 C7H7+ 1 91.0542 -0.04
93.0575 C6H7N+ 1 93.0573 2.5
93.0699 C7H9+ 1 93.0699 0.5
94.0652 C6H8N+ 1 94.0651 0.27
95.0492 C6H7O+ 1 95.0491 0.49
95.073 C6H9N+ 1 95.073 0.83
95.0855 C7H11+ 1 95.0855 0.15
96.0808 C6H10N+ 1 96.0808 -0.21
98.0966 C6H12N+ 1 98.0964 1.29
103.0543 C8H7+ 1 103.0542 0.34
105.0448 C6H5N2+ 1 105.0447 0.76
105.0699 C8H9+ 1 105.0699 0.41
106.0652 C7H8N+ 1 106.0651 0.44
107.0855 C8H11+ 1 107.0855 0.14
108.0809 C7H10N+ 1 108.0808 1.16
109.0646 C7H9O+ 1 109.0648 -2.15
109.0885 C7H11N+ 1 109.0886 -0.66
110.0964 C7H12N+ 1 110.0964 0.18
111.1045 C7H13N+ 1 111.1043 1.91
112.1125 C7H14N+ 1 112.1121 3.67
115.0542 C9H7+ 1 115.0542 0.11
117.0571 C8H7N+ 1 117.0573 -1.35
117.0699 C9H9+ 1 117.0699 -0.13
118.0652 C8H8N+ 1 118.0651 0.61
119.0603 C7H7N2+ 1 119.0604 -0.9
119.0732 C8H9N+ 1 119.073 2.09
119.0856 C9H11+ 1 119.0855 0.78
120.0809 C8H10N+ 1 120.0808 0.81
121.0647 C8H9O+ 1 121.0648 -0.52
122.0601 C7H8NO+ 1 122.06 0.77
122.0965 C8H12N+ 1 122.0964 0.51
123.0677 C7H9NO+ 1 123.0679 -1.65
123.0804 C8H11O+ 1 123.0804 -0.31
123.1043 C8H13N+ 1 123.1043 0.7
124.0758 C7H10NO+ 1 124.0757 1.08
124.1121 C8H14N+ 1 124.1121 0.08
128.0495 C9H6N+ 1 128.0495 0.33
128.0622 C10H8+ 1 128.0621 0.9
129.0699 C10H9+ 1 129.0699 0.54
130.0651 C9H8N+ 1 130.0651 -0.02
131.073 C9H9N+ 1 131.073 0.57
132.0808 C9H10N+ 1 132.0808 0.34
133.0649 C9H9O+ 1 133.0648 0.49
134.0964 C9H12N+ 1 134.0964 -0.23
135.0803 C9H11O+ 1 135.0804 -1.09
136.0762 C8H10NO+ 1 136.0757 3.65
141.0696 C11H9+ 1 141.0699 -2.11
142.065 C10H8N+ 1 142.0651 -0.58
143.073 C10H9N+ 1 143.073 0.16
144.0808 C10H10N+ 1 144.0808 0.16
146.0599 C9H8NO+ 1 146.06 -0.95
146.0968 C10H12N+ 1 146.0964 2.54
152.1071 C9H14NO+ 1 152.107 0.44
153.0698 C12H9+ 1 153.0699 -0.45
154.0652 C11H8N+ 1 154.0651 0.65
155.0606 C10H7N2+ 1 155.0604 1.25
155.0729 C11H9N+ 1 155.073 -0.34
156.0809 C11H10N+ 1 156.0808 0.63
157.0885 C11H11N+ 1 157.0886 -0.64
158.0963 C11H12N+ 1 158.0964 -0.55
165.0701 C13H9+ 1 165.0699 1.44
166.0771 C13H10+ 1 166.0777 -3.44
167.073 C12H9N+ 1 167.073 0.33
167.0849 C13H11+ 1 167.0855 -3.79
168.0808 C12H10N+ 1 168.0808 -0.13
169.0758 C11H9N2+ 1 169.076 -1.19
169.0887 C12H11N+ 1 169.0886 0.78
170.0599 C11H8NO+ 1 170.06 -0.62
170.0966 C12H12N+ 1 170.0964 0.86
171.0916 C11H11N2+ 1 171.0917 -0.47
178.0778 C14H10+ 1 178.0777 0.34
179.0731 C13H9N+ 1 179.073 1.03
179.0858 C14H11+ 1 179.0855 1.44
180.0808 C13H10N+ 1 180.0808 0.09
181.0764 C12H9N2+ 1 181.076 1.87
181.0889 C13H11N+ 1 181.0886 1.44
181.1011 C14H13+ 1 181.1012 -0.43
182.0964 C13H12N+ 1 182.0964 -0.08
184.0763 C12H10NO+ 1 184.0757 3.36
184.1121 C13H14N+ 1 184.1121 0.08
190.0651 C14H8N+ 1 190.0651 0.04
191.073 C14H9N+ 1 191.073 0.36
191.0854 C15H11+ 1 191.0855 -0.7
192.0808 C14H10N+ 1 192.0808 0.35
192.0933 C15H12+ 1 192.0934 -0.14
193.0887 C14H11N+ 1 193.0886 0.58
193.1012 C15H13+ 1 193.1012 0.17
194.0965 C14H12N+ 1 194.0964 0.57
195.0924 C13H11N2+ 1 195.0917 3.94
195.1042 C14H13N+ 1 195.1043 -0.38
196.0763 C13H10NO+ 1 196.0757 3.25
196.1125 C14H14N+ 1 196.1121 2.19
198.1277 C14H16N+ 1 198.1277 -0.23
204.0807 C15H10N+ 1 204.0808 -0.35
205.0888 C15H11N+ 1 205.0886 0.98
206.0965 C15H12N+ 1 206.0964 0.3
207.1046 C15H13N+ 1 207.1043 1.84
208.0749 C14H10NO+ 1 208.0757 -3.71
208.1121 C15H14N+ 1 208.1121 0.21
209.1207 C15H15N+ 1 209.1199 3.78
210.128 C15H16N+ 1 210.1277 1.21
216.08 C16H10N+ 1 216.0808 -3.39
217.0885 C16H11N+ 1 217.0886 -0.36
218.0965 C16H12N+ 1 218.0964 0.33
219.0925 C15H11N2+ 1 219.0917 3.55
219.1045 C16H13N+ 1 219.1043 1.16
220.1122 C16H14N+ 1 220.1121 0.74
221.1208 C16H15N+ 1 221.1199 4.18
222.0912 C15H12NO+ 1 222.0913 -0.41
222.1277 C16H16N+ 1 222.1277 -0.24
223.1234 C15H15N2+ 1 223.123 1.96
224.071 C14H10NO2+ 1 224.0706 1.8
224.1437 C16H18N+ 1 224.1434 1.25
230.0966 C17H12N+ 1 230.0964 0.59
231.1049 C17H13N+ 1 231.1043 3.03
232.0757 C16H10NO+ 1 232.0757 -0.11
232.1121 C17H14N+ 1 232.1121 0.05
233.1074 C16H13N2+ 1 233.1073 0.26
233.1203 C17H15N+ 1 233.1199 1.82
234.0915 C16H12NO+ 1 234.0913 0.48
234.1277 C17H16N+ 1 234.1277 -0.02
236.0703 C15H10NO2+ 1 236.0706 -1.24
236.1065 C16H14NO+ 1 236.107 -2.05
236.1436 C17H18N+ 1 236.1434 0.82
237.079 C15H11NO2+ 1 237.0784 2.43
237.1388 C16H17N2+ 1 237.1386 0.76
238.0862 C15H12NO2+ 1 238.0863 -0.14
239.0947 C15H13NO2+ 1 239.0941 2.6
239.1541 C16H19N2+ 1 239.1543 -0.52
246.1276 C18H16N+ 1 246.1277 -0.71
247.123 C17H15N2+ 1 247.123 -0.02
248.0709 C16H10NO2+ 1 248.0706 1.15
248.1434 C18H18N+ 1 248.1434 -0.02
249.0776 C16H11NO2+ 1 249.0784 -3.45
249.1387 C17H17N2+ 1 249.1386 0.11
250.0862 C16H12NO2+ 1 250.0863 -0.13
251.0942 C16H13NO2+ 1 251.0941 0.48
252.1022 C16H14NO2+ 1 252.1019 1.08
253.1108 C16H15NO2+ 1 253.1097 4.03
262.0865 C17H12NO2+ 1 262.0863 0.89
263.0938 C17H13NO2+ 1 263.0941 -1.02
264.1018 C17H14NO2+ 1 264.1019 -0.26
265.1104 C17H15NO2+ 1 265.1097 2.45
266.1176 C17H16NO2+ 1 266.1176 0.21
267.1264 C17H17NO2+ 1 267.1254 3.7
268.1332 C17H18NO2+ 1 268.1332 0
275.094 C18H13NO2+ 1 275.0941 -0.35
276.1016 C18H14NO2+ 1 276.1019 -1.29
277.1098 C18H15NO2+ 1 277.1097 0.21
278.1174 C18H16NO2+ 1 278.1176 -0.38
279.1261 C18H17NO2+ 1 279.1254 2.74
280.133 C18H18NO2+ 1 280.1332 -0.69
290.1179 C19H16NO2+ 1 290.1176 1.2
292.132 C19H18NO2+ 1 292.1332 -4.22
294.1493 C19H20NO2+ 1 294.1489 1.53
307.1437 C19H19N2O2+ 1 307.1441 -1.43
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
55.0542 1164.5 8
67.0542 17832.7 126
68.0494 3034.3 21
70.0651 11834.7 83
77.0386 3565 25
79.0543 13806.1 97
80.0495 4103.2 29
81.0334 2784.6 19
81.0699 8492.4 60
82.0652 3521.8 24
83.0492 15017.3 106
84.0808 2772.7 19
91.0542 22100.8 156
93.0575 2055.3 14
93.0699 16578.5 117
94.0652 6533.8 46
95.0492 3329.8 23
95.073 3001.4 21
95.0855 42519.7 300
96.0808 7407.1 52
98.0966 3527.8 24
103.0543 6068.3 42
105.0448 3666.5 25
105.0699 14229.8 100
106.0652 5316 37
107.0855 7090.3 50
108.0809 7405.1 52
109.0646 1928.2 13
109.0885 1794.3 12
110.0964 25673.8 181
111.1045 1880.9 13
112.1125 1683.3 11
115.0542 12641.1 89
117.0571 5534.6 39
117.0699 24909.9 176
118.0652 5187.4 36
119.0603 1153.2 8
119.0732 2419.8 17
119.0856 1616.8 11
120.0809 4671.5 33
121.0647 3018.6 21
122.0601 3631.7 25
122.0965 4541.7 32
123.0677 1376.7 9
123.0804 7649.7 54
123.1043 2298.6 16
124.0758 5821.7 41
124.1121 18291.6 129
128.0495 4092.9 28
128.0622 3619.2 25
129.0699 7285.5 51
130.0651 15058.8 106
131.073 7840.8 55
132.0808 4739.6 33
133.0649 2496.6 17
134.0964 13299.7 94
135.0803 3897.1 27
136.0762 3673.1 25
141.0696 1757.3 12
142.065 4709.8 33
143.073 30196 213
144.0808 141244.3 999
146.0599 1620.2 11
146.0968 1668.6 11
152.1071 9831.9 69
153.0698 2567.4 18
154.0652 6029.7 42
155.0606 9847.7 69
155.0729 6657 47
156.0809 13283.6 93
157.0885 6564.5 46
158.0963 5513.2 38
165.0701 6249.2 44
166.0771 2352.1 16
167.073 12251.7 86
167.0849 1464.3 10
168.0808 15393 108
169.0758 1764.8 12
169.0887 3181.2 22
170.0599 4842.8 34
170.0966 6791.7 48
171.0916 2101.4 14
178.0778 5842.2 41
179.0731 2099 14
179.0858 4283.6 30
180.0808 25605.3 181
181.0764 1355.8 9
181.0889 10672.6 75
181.1011 1686 11
182.0964 7992.4 56
184.0763 1817.9 12
184.1121 1605.6 11
190.0651 3758.1 26
191.073 12672.3 89
191.0854 2061.4 14
192.0808 15073 106
192.0933 2518.7 17
193.0887 24090.8 170
193.1012 2391.2 16
194.0965 19170.8 135
195.0924 1314.2 9
195.1042 6876.5 48
196.0763 1232.1 8
196.1125 3739.1 26
198.1277 1343.7 9
204.0807 43841.5 310
205.0888 26997.6 190
206.0965 41441.2 293
207.1046 16291.4 115
208.0749 1372 9
208.1121 26276.3 185
209.1207 4218.6 29
210.128 5005.2 35
216.08 1849.1 13
217.0885 13940.6 98
218.0965 27556.7 194
219.0925 4138.4 29
219.1045 21908.8 154
220.1122 34985.8 247
221.1208 6335.4 44
222.0912 3520.7 24
222.1277 16111.2 113
223.1234 5689 40
224.071 1072.3 7
224.1437 1950.2 13
230.0966 3854.7 27
231.1049 3180.8 22
232.0757 1974.2 13
232.1121 10287 72
233.1074 2453.5 17
233.1203 4293.7 30
234.0915 1668.5 11
234.1277 17887.4 126
236.0703 1609.7 11
236.1065 1464.9 10
236.1436 2911 20
237.079 2944.6 20
237.1388 4024.9 28
238.0862 27224.5 192
239.0947 6570.6 46
239.1541 1208.5 8
246.1276 1763.5 12
247.123 8829.4 62
248.0709 1100.1 7
248.1434 3640.4 25
249.0776 2355.3 16
249.1387 4029.8 28
250.0862 20092.7 142
251.0942 37216.4 263
252.1022 31521.8 222
253.1108 6903.9 48
262.0865 2735.3 19
263.0938 4034.6 28
264.1018 106883.6 755
265.1104 29138.2 206
266.1176 49217 348
267.1264 6258.2 44
268.1332 1473.9 10
275.094 3073.7 21
276.1016 5746.2 40
277.1098 2573.8 18
278.1174 44363.4 313
279.1261 7888.1 55
280.133 16178.9 114
290.1179 5270.3 37
292.132 14158.9 100
294.1493 2570.3 18
307.1437 4517.3 31
//
