ACCESSION: MSBNK-NaToxAq-NA003322
RECORD_TITLE: Vincamin; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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 355.2014
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: splash10-00l6-1690000000-eed5697ac1cf283c9a7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.43
67.0541 C5H7+ 1 67.0542 -1.54
68.0495 C4H6N+ 1 68.0495 0.11
70.065 C4H8N+ 1 70.0651 -1.3
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.74
81.0334 C5H5O+ 1 81.0335 -1.63
81.0699 C6H9+ 1 81.0699 0.05
82.0651 C5H8N+ 1 82.0651 -0.51
83.0491 C5H7O+ 1 83.0491 -0.85
84.0806 C5H10N+ 1 84.0808 -1.59
91.0542 C7H7+ 1 91.0542 -0.47
93.0698 C7H9+ 1 93.0699 -0.9
94.0649 C6H8N+ 1 94.0651 -2.02
95.0492 C6H7O+ 1 95.0491 0.22
95.0854 C7H11+ 1 95.0855 -0.92
96.0807 C6H10N+ 1 96.0808 -0.96
98.0963 C6H12N+ 1 98.0964 -1.02
103.054 C8H7+ 1 103.0542 -2.32
105.0698 C8H9+ 1 105.0699 -0.59
106.065 C7H8N+ 1 106.0651 -1.27
107.0854 C8H11+ 1 107.0855 -0.85
108.0806 C7H10N+ 1 108.0808 -1.38
109.0647 C7H9O+ 1 109.0648 -0.68
109.1012 C8H13+ 1 109.1012 0.01
110.0964 C7H12N+ 1 110.0964 -0.65
111.1042 C7H13N+ 1 111.1043 -0.77
112.1121 C7H14N+ 1 112.1121 0
115.0541 C9H7+ 1 115.0542 -1.21
117.057 C8H7N+ 1 117.0573 -2.18
117.0698 C9H9+ 1 117.0699 -0.83
118.065 C8H8N+ 1 118.0651 -0.85
119.0855 C9H11+ 1 119.0855 0.16
120.0808 C8H10N+ 1 120.0808 -0.18
121.0647 C8H9O+ 1 121.0648 -0.38
122.06 C7H8NO+ 1 122.06 -0.53
122.0962 C8H12N+ 1 122.0964 -1.6
123.0804 C8H11O+ 1 123.0804 -0.6
123.1044 C8H13N+ 1 123.1043 1.15
124.0755 C7H10NO+ 1 124.0757 -1.62
124.112 C8H14N+ 1 124.1121 -0.58
129.0697 C10H9+ 1 129.0699 -1.7
130.065 C9H8N+ 1 130.0651 -1.2
131.073 C9H9N+ 1 131.073 0.09
132.0806 C9H10N+ 1 132.0808 -1.64
133.0646 C9H9O+ 1 133.0648 -1.7
134.0963 C9H12N+ 1 134.0964 -1.16
135.0804 C9H11O+ 1 135.0804 -0.43
136.0755 C8H10NO+ 1 136.0757 -1.08
137.0959 C9H13O+ 1 137.0961 -1.09
138.1277 C9H16N+ 1 138.1277 -0.47
143.0729 C10H9N+ 1 143.073 -0.08
144.0806 C10H10N+ 1 144.0808 -0.93
146.0964 C10H12N+ 1 146.0964 -0.31
148.0763 C9H10NO+ 1 148.0757 3.86
150.0915 C9H12NO+ 1 150.0913 1.25
151.0758 C9H11O2+ 1 151.0754 2.79
152.1068 C9H14NO+ 1 152.107 -0.99
154.0649 C11H8N+ 1 154.0651 -1.45
154.0863 C8H12NO2+ 1 154.0863 0.36
155.0597 C10H7N2+ 1 155.0604 -4.38
155.0724 C11H9N+ 1 155.073 -3.71
156.0807 C11H10N+ 1 156.0808 -0.76
157.0883 C11H11N+ 1 157.0886 -2.12
158.0964 C11H12N+ 1 158.0964 -0.28
160.1123 C11H14N+ 1 160.1121 1.24
162.0911 C10H12NO+ 1 162.0913 -1.64
164.1069 C10H14NO+ 1 164.107 -0.6
165.0908 C10H13O2+ 1 165.091 -1.49
167.0733 C12H9N+ 1 167.073 1.81
168.0806 C12H10N+ 1 168.0808 -1.02
169.0887 C12H11N+ 1 169.0886 0.34
170.06 C11H8NO+ 1 170.06 -0.33
170.0963 C12H12N+ 1 170.0964 -0.83
171.0913 C11H11N2+ 1 171.0917 -2.23
172.0986 C11H12N2+ 1 172.0995 -4.97
172.1123 C12H14N+ 1 172.1121 1.04
174.091 C11H12NO+ 1 174.0913 -2.06
178.0772 C14H10+ 1 178.0777 -2.59
179.0859 C14H11+ 1 179.0855 1.86
180.0807 C13H10N+ 1 180.0808 -0.67
181.0886 C13H11N+ 1 181.0886 0.02
182.0964 C13H12N+ 1 182.0964 -0.23
183.1045 C13H13N+ 1 183.1043 1.36
184.0753 C12H10NO+ 1 184.0757 -2.08
184.1117 C13H14N+ 1 184.1121 -2.12
191.0729 C14H9N+ 1 191.073 -0.18
192.0808 C14H10N+ 1 192.0808 0.06
192.0926 C15H12+ 1 192.0934 -4.08
193.0886 C14H11N+ 1 193.0886 -0.01
193.1007 C15H13+ 1 193.1012 -2.56
194.0962 C14H12N+ 1 194.0964 -1.11
194.1171 C11H16NO2+ 1 194.1176 -2.43
195.1047 C14H13N+ 1 195.1043 2.18
196.1122 C14H14N+ 1 196.1121 0.53
197.1077 C13H13N2+ 1 197.1073 2.01
198.1277 C14H16N+ 1 198.1277 -0.01
204.0805 C15H10N+ 1 204.0808 -1.53
205.0885 C15H11N+ 1 205.0886 -0.7
206.0963 C15H12N+ 1 206.0964 -0.85
207.1044 C15H13N+ 1 207.1043 0.7
207.1165 C16H15+ 1 207.1168 -1.75
208.0756 C14H10NO+ 1 208.0757 -0.59
208.1119 C15H14N+ 1 208.1121 -0.63
209.1201 C15H15N+ 1 209.1199 0.9
210.1281 C15H16N+ 1 210.1277 1.84
212.1277 C11H18NO3+ 1 212.1281 -2.08
217.0887 C16H11N+ 1 217.0886 0.41
218.0962 C16H12N+ 1 218.0964 -0.99
219.1043 C16H13N+ 1 219.1043 0.26
220.112 C16H14N+ 1 220.1121 -0.36
221.1204 C16H15N+ 1 221.1199 2.05
222.1276 C16H16N+ 1 222.1277 -0.64
223.1235 C15H15N2+ 1 223.123 2.32
223.1366 C16H17N+ 1 223.1356 4.49
224.1307 C15H16N2+ 1 224.1308 -0.49
224.1431 C16H18N+ 1 224.1434 -1.25
225.1398 C15H17N2+ 1 225.1386 5
226.1222 C15H16NO+ 1 226.1226 -2.02
230.0956 C17H12N+ 1 230.0964 -3.69
231.1039 C17H13N+ 1 231.1043 -1.63
232.0751 C16H10NO+ 1 232.0757 -2.57
232.1122 C17H14N+ 1 232.1121 0.55
233.0836 C16H11NO+ 1 233.0835 0.46
233.1064 C16H13N2+ 1 233.1073 -4.15
233.1202 C17H15N+ 1 233.1199 1.21
234.1275 C17H16N+ 1 234.1277 -1.08
236.1065 C16H14NO+ 1 236.107 -2.13
236.1432 C17H18N+ 1 236.1434 -0.81
237.0783 C15H11NO2+ 1 237.0784 -0.34
237.1385 C16H17N2+ 1 237.1386 -0.53
238.086 C15H12NO2+ 1 238.0863 -1.04
238.1224 C16H16NO+ 1 238.1226 -0.94
239.094 C15H13NO2+ 1 239.0941 -0.51
239.154 C16H19N2+ 1 239.1543 -1.08
246.1282 C18H16N+ 1 246.1277 1.83
247.0992 C17H13NO+ 1 247.0992 0.07
247.123 C17H15N2+ 1 247.123 -0.01
248.1309 C17H16N2+ 1 248.1308 0.3
248.1434 C18H18N+ 1 248.1434 0.11
249.1386 C17H17N2+ 1 249.1386 0.07
249.1523 C18H19N+ 1 249.1512 4.4
250.086 C16H12NO2+ 1 250.0863 -1.03
250.1227 C17H16NO+ 1 250.1226 0.16
250.1593 C18H20N+ 1 250.159 1.1
251.0941 C16H13NO2+ 1 251.0941 -0.04
252.1017 C16H14NO2+ 1 252.1019 -0.76
252.1381 C17H18NO+ 1 252.1383 -0.61
253.1096 C16H15NO2+ 1 253.1097 -0.32
253.1691 C17H21N2+ 1 253.1699 -3.45
262.1224 C18H16NO+ 1 262.1226 -0.86
262.1461 C18H18N2+ 1 262.1464 -1.34
263.1554 C18H19N2+ 1 263.1543 4.41
264.1018 C17H14NO2+ 1 264.1019 -0.57
265.1096 C17H15NO2+ 1 265.1097 -0.5
266.1176 C17H16NO2+ 1 266.1176 0.02
267.1254 C17H17NO2+ 1 267.1254 0.2
268.1332 C17H18NO2+ 1 268.1332 0.04
275.1171 C18H15N2O+ 1 275.1179 -2.87
276.1017 C18H14NO2+ 1 276.1019 -0.89
277.17 C19H21N2+ 1 277.1699 0.22
278.1172 C18H16NO2+ 1 278.1176 -1.31
279.1252 C18H17NO2+ 1 279.1254 -0.47
280.1329 C18H18NO2+ 1 280.1332 -0.95
290.1171 C19H16NO2+ 1 290.1176 -1.47
291.1261 C19H17NO2+ 1 291.1254 2.37
292.1328 C19H18NO2+ 1 292.1332 -1.24
293.1403 C19H19NO2+ 1 293.141 -2.42
294.1486 C19H20NO2+ 1 294.1489 -0.8
295.18 C19H23N2O+ 1 295.1805 -1.79
307.1438 C19H19N2O2+ 1 307.1441 -1.11
337.1902 C21H25N2O2+ 1 337.1911 -2.51
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
55.0542 1083.1 5
67.0541 8604.8 41
68.0495 2522.2 12
70.065 17115.7 83
79.0542 6685.1 32
80.0494 1251.5 6
81.0334 1067.8 5
81.0699 6276 30
82.0651 2478.1 12
83.0491 17963.9 87
84.0806 2041.3 9
91.0542 10600.3 51
93.0698 11280.6 54
94.0649 2697.3 13
95.0492 2259.4 11
95.0854 30915.7 150
96.0807 5362.7 26
98.0963 4802 23
103.054 1314.9 6
105.0698 12679.6 61
106.065 2614.9 12
107.0854 9952 48
108.0806 5122.8 24
109.0647 2583.8 12
109.1012 1281.3 6
110.0964 29528.4 143
111.1042 5492.9 26
112.1121 5331.2 25
115.0541 1640.3 7
117.057 1628.3 7
117.0698 12866.7 62
118.065 2192.5 10
119.0855 2015.2 9
120.0808 3938.1 19
121.0647 4652 22
122.06 5930 28
122.0962 5441.5 26
123.0804 16241.2 79
123.1044 3252.7 15
124.0755 4905.7 23
124.112 30593 149
129.0697 3485 16
130.065 12439.3 60
131.073 4312.3 21
132.0806 5960.9 29
133.0646 3410.4 16
134.0963 23892.8 116
135.0804 6983.8 34
136.0755 3135.5 15
137.0959 1246.3 6
138.1277 1735.4 8
143.0729 9380.3 45
144.0806 205011.9 999
146.0964 3548.9 17
148.0763 1075.8 5
150.0915 2165.4 10
151.0758 1721.2 8
152.1068 52552.4 256
154.0649 1660.9 8
154.0863 1983.9 9
155.0597 1885.1 9
155.0724 1304.2 6
156.0807 10754.1 52
157.0883 4238.2 20
158.0964 11583.4 56
160.1123 1634.8 7
162.0911 7158.8 34
164.1069 1966.8 9
165.0908 1232 6
167.0733 3173.1 15
168.0806 8176.8 39
169.0887 2476.2 12
170.06 6715.9 32
170.0963 7556.7 36
171.0913 1784.2 8
172.0986 1325.2 6
172.1123 3992.6 19
174.091 1700.8 8
178.0772 1297.9 6
179.0859 2505.4 12
180.0807 13129.7 63
181.0886 12060.3 58
182.0964 8859.9 43
183.1045 1616.4 7
184.0753 2782.2 13
184.1117 2803.7 13
191.0729 4827.6 23
192.0808 5272.1 25
192.0926 1814.1 8
193.0886 7101.5 34
193.1007 2359.6 11
194.0962 11422 55
194.1171 3704 18
195.1047 5600.2 27
196.1122 5033.1 24
197.1077 2198.8 10
198.1277 4280.9 20
204.0805 9304.7 45
205.0885 15345.2 74
206.0963 25121.3 122
207.1044 11922.6 58
207.1165 2297.8 11
208.0756 1962.7 9
208.1119 35425.7 172
209.1201 10736.8 52
210.1281 7322.9 35
212.1277 9028.9 43
217.0887 3840.7 18
218.0962 10533.1 51
219.1043 20194.9 98
220.112 31896.2 155
221.1204 9114.6 44
222.1276 27716 135
223.1235 3548.6 17
223.1366 3483 16
224.1307 6869.6 33
224.1431 11260.4 54
225.1398 2040.2 9
226.1222 2449.1 11
230.0956 1485.3 7
231.1039 2414.3 11
232.0751 1820.9 8
232.1122 6773.1 33
233.0836 1760.4 8
233.1064 1432.6 6
233.1202 5819.1 28
234.1275 40611.1 197
236.1065 2600.5 12
236.1432 7570.5 36
237.0783 4145.8 20
237.1385 5826.1 28
238.086 8493.6 41
238.1224 2058 10
239.094 16281 79
239.154 1803.3 8
246.1282 2382 11
247.0992 1501.4 7
247.123 4008.5 19
248.1309 4969.1 24
248.1434 11354.9 55
249.1386 8822 42
249.1523 3346.7 16
250.086 9160.4 44
250.1227 2043.6 9
250.1593 5591.4 27
251.0941 12774.9 62
252.1017 21762.9 106
252.1381 1936.5 9
253.1096 17857.5 87
253.1691 2023.9 9
262.1224 3271.3 15
262.1461 1503.4 7
263.1554 1045.6 5
264.1018 49290.9 240
265.1096 58782.1 286
266.1176 50811.1 247
267.1254 37810.2 184
268.1332 19912.4 97
275.1171 2825.5 13
276.1017 3678.9 17
277.17 4816 23
278.1172 33976.7 165
279.1252 39729.9 193
280.1329 106888.3 520
290.1171 7313.4 35
291.1261 3647.4 17
292.1328 23143 112
293.1403 6954.6 33
294.1486 58910.6 287
295.18 4371 21
307.1438 18003.9 87
337.1902 5894.4 28
//
