ACCESSION: MSBNK-NaToxAq-NA003689
RECORD_TITLE: Vincamin; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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: splash10-00kf-1790000000-2975d26e95e0395744fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.34
67.0542 C5H7+ 1 67.0542 -0.58
68.0493 C4H6N+ 1 68.0495 -2.55
69.0699 C5H9+ 1 69.0699 -0.24
70.0651 C4H8N+ 1 70.0651 -0.74
77.0385 C6H5+ 1 77.0386 -1.17
79.0542 C6H7+ 1 79.0542 -0.06
80.0494 C5H6N+ 1 80.0495 -1.4
81.0335 C5H5O+ 1 81.0335 -0.23
81.0698 C6H9+ 1 81.0699 -0.53
82.0651 C5H8N+ 1 82.0651 0.29
83.0491 C5H7O+ 1 83.0491 -0.34
84.0807 C5H10N+ 1 84.0808 -1.1
91.0542 C7H7+ 1 91.0542 -0.46
93.0572 C6H7N+ 1 93.0573 -1.36
93.0698 C7H9+ 1 93.0699 -0.32
94.0651 C6H8N+ 1 94.0651 -0.05
95.0492 C6H7O+ 1 95.0491 0.24
95.0855 C7H11+ 1 95.0855 -0.25
96.0808 C6H10N+ 1 96.0808 0.42
98.0964 C6H12N+ 1 98.0964 0.13
103.0542 C8H7+ 1 103.0542 -0.48
105.0448 C6H5N2+ 1 105.0447 0.32
105.0698 C8H9+ 1 105.0699 -0.53
106.0651 C7H8N+ 1 106.0651 -0.2
107.0855 C8H11+ 1 107.0855 -0.36
108.0807 C7H10N+ 1 108.0808 -0.68
109.065 C7H9O+ 1 109.0648 1.7
109.0886 C7H11N+ 1 109.0886 -0.03
110.0964 C7H12N+ 1 110.0964 -0.09
111.1042 C7H13N+ 1 111.1043 -0.08
112.112 C7H14N+ 1 112.1121 -0.96
115.0543 C9H7+ 1 115.0542 0.24
117.0572 C8H7N+ 1 117.0573 -0.76
117.0698 C9H9+ 1 117.0699 -0.26
118.0652 C8H8N+ 1 118.0651 0.42
119.0727 C8H9N+ 1 119.073 -1.88
119.0857 C9H11+ 1 119.0855 1.23
120.0808 C8H10N+ 1 120.0808 0.05
121.0648 C8H9O+ 1 121.0648 -0.15
122.06 C7H8NO+ 1 122.06 -0.23
122.0964 C8H12N+ 1 122.0964 -0.06
123.0804 C8H11O+ 1 123.0804 -0.68
123.1041 C8H13N+ 1 123.1043 -1.6
124.0757 C7H10NO+ 1 124.0757 -0.09
124.1121 C8H14N+ 1 124.1121 -0.1
128.0499 C9H6N+ 1 128.0495 3.19
128.0621 C10H8+ 1 128.0621 0.3
129.0697 C10H9+ 1 129.0699 -1.47
130.065 C9H8N+ 1 130.0651 -1.08
131.0729 C9H9N+ 1 131.073 -0.02
132.0807 C9H10N+ 1 132.0808 -0.36
133.0649 C9H9O+ 1 133.0648 0.95
134.0963 C9H12N+ 1 134.0964 -0.57
135.0804 C9H11O+ 1 135.0804 0.04
136.0755 C8H10NO+ 1 136.0757 -1.73
138.1275 C9H16N+ 1 138.1277 -1.55
141.0698 C11H9+ 1 141.0699 -0.7
142.0649 C10H8N+ 1 142.0651 -1.76
143.073 C10H9N+ 1 143.073 0.06
144.0807 C10H10N+ 1 144.0808 -0.48
146.0593 C9H8NO+ 1 146.06 -4.92
146.0965 C10H12N+ 1 146.0964 0.77
152.107 C9H14NO+ 1 152.107 -0.06
154.0649 C11H8N+ 1 154.0651 -1.43
155.0604 C10H7N2+ 1 155.0604 0.07
155.0727 C11H9N+ 1 155.073 -1.52
156.0806 C11H10N+ 1 156.0808 -1.03
157.0884 C11H11N+ 1 157.0886 -1.52
158.0964 C11H12N+ 1 158.0964 -0.16
162.0914 C10H12NO+ 1 162.0913 0.63
165.0696 C13H9+ 1 165.0699 -1.7
166.0773 C13H10+ 1 166.0777 -2.61
167.0731 C12H9N+ 1 167.073 0.97
167.0848 C13H11+ 1 167.0855 -4.25
168.0807 C12H10N+ 1 168.0808 -0.4
169.0761 C11H9N2+ 1 169.076 0.52
169.0885 C12H11N+ 1 169.0886 -0.4
170.06 C11H8NO+ 1 170.06 -0.35
170.0963 C12H12N+ 1 170.0964 -0.94
172.112 C12H14N+ 1 172.1121 -0.58
178.0774 C14H10+ 1 178.0777 -1.63
179.0854 C14H11+ 1 179.0855 -0.94
180.0807 C13H10N+ 1 180.0808 -0.16
181.0885 C13H11N+ 1 181.0886 -0.75
181.1013 C14H13+ 1 181.1012 0.75
182.0965 C13H12N+ 1 182.0964 0.42
183.0913 C12H11N2+ 1 183.0917 -1.99
183.1041 C13H13N+ 1 183.1043 -0.92
184.0754 C12H10NO+ 1 184.0757 -1.37
184.1118 C13H14N+ 1 184.1121 -1.25
190.0649 C14H8N+ 1 190.0651 -1.08
191.0728 C14H9N+ 1 191.073 -0.76
192.0809 C14H10N+ 1 192.0808 0.75
192.0932 C15H12+ 1 192.0934 -0.62
193.0886 C14H11N+ 1 193.0886 -0.21
193.101 C15H13+ 1 193.1012 -1.17
194.0966 C14H12N+ 1 194.0964 0.73
195.0918 C13H11N2+ 1 195.0917 0.5
195.1045 C14H13N+ 1 195.1043 1.27
196.0758 C13H10NO+ 1 196.0757 0.37
196.1122 C14H14N+ 1 196.1121 0.4
197.1071 C13H13N2+ 1 197.1073 -0.91
198.1274 C14H16N+ 1 198.1277 -1.77
202.0781 C16H10+ 1 202.0777 2.21
204.0807 C15H10N+ 1 204.0808 -0.5
205.0887 C15H11N+ 1 205.0886 0.54
206.0964 C15H12N+ 1 206.0964 0.08
207.1046 C15H13N+ 1 207.1043 1.47
207.1166 C16H15+ 1 207.1168 -0.97
208.0752 C14H10NO+ 1 208.0757 -2.39
208.112 C15H14N+ 1 208.1121 -0.37
209.1205 C15H15N+ 1 209.1199 3.05
210.128 C15H16N+ 1 210.1277 1.14
211.1232 C14H15N2+ 1 211.123 0.99
216.0807 C16H10N+ 1 216.0808 -0.5
217.0885 C16H11N+ 1 217.0886 -0.36
218.0964 C16H12N+ 1 218.0964 -0.08
219.0927 C15H11N2+ 1 219.0917 4.59
219.1044 C16H13N+ 1 219.1043 0.75
220.112 C16H14N+ 1 220.1121 -0.23
221.1209 C16H15N+ 1 221.1199 4.59
222.0914 C15H12NO+ 1 222.0913 0.07
222.1276 C16H16N+ 1 222.1277 -0.38
223.1237 C15H15N2+ 1 223.123 3.32
224.131 C15H16N2+ 1 224.1308 0.78
224.1434 C16H18N+ 1 224.1434 0.16
230.0964 C17H12N+ 1 230.0964 -0.01
231.1041 C17H13N+ 1 231.1043 -0.47
232.0752 C16H10NO+ 1 232.0757 -2.15
232.1119 C17H14N+ 1 232.1121 -0.87
233.0843 C16H11NO+ 1 233.0835 3.16
233.1074 C16H13N2+ 1 233.1073 0.45
233.1203 C17H15N+ 1 233.1199 1.75
234.0917 C16H12NO+ 1 234.0913 1.52
234.1276 C17H16N+ 1 234.1277 -0.41
236.1078 C16H14NO+ 1 236.107 3.38
236.1437 C17H18N+ 1 236.1434 1.27
237.0777 C15H11NO2+ 1 237.0784 -2.91
237.1387 C16H17N2+ 1 237.1386 0.12
238.0861 C15H12NO2+ 1 238.0863 -0.66
239.0944 C15H13NO2+ 1 239.0941 1.26
246.1272 C18H16N+ 1 246.1277 -2.14
247.1233 C17H15N2+ 1 247.123 1.4
248.1315 C17H16N2+ 1 248.1308 2.63
248.1435 C18H18N+ 1 248.1434 0.41
249.1391 C17H17N2+ 1 249.1386 1.89
250.086 C16H12NO2+ 1 250.0863 -0.99
250.1591 C18H20N+ 1 250.159 0.47
251.0941 C16H13NO2+ 1 251.0941 -0.01
252.102 C16H14NO2+ 1 252.1019 0.48
253.1108 C16H15NO2+ 1 253.1097 4.16
263.0942 C17H13NO2+ 1 263.0941 0.61
264.1017 C17H14NO2+ 1 264.1019 -0.72
265.11 C17H15NO2+ 1 265.1097 1.07
266.1176 C17H16NO2+ 1 266.1176 0.33
267.1261 C17H17NO2+ 1 267.1254 2.56
268.1341 C17H18NO2+ 1 268.1332 3.3
275.1178 C18H15N2O+ 1 275.1179 -0.15
276.1019 C18H14NO2+ 1 276.1019 0.04
278.1173 C18H16NO2+ 1 278.1176 -0.93
279.1254 C18H17NO2+ 1 279.1254 0.12
280.133 C18H18NO2+ 1 280.1332 -0.69
290.1171 C19H16NO2+ 1 290.1176 -1.53
292.1324 C19H18NO2+ 1 292.1332 -2.65
294.1486 C19H20NO2+ 1 294.1489 -0.75
307.1438 C19H19N2O2+ 1 307.1441 -1.04
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
55.0541 2687.1 13
67.0542 16258 79
68.0493 3238 15
69.0699 1066.5 5
70.0651 18496 90
77.0385 2916.2 14
79.0542 10891.3 53
80.0494 3702.3 18
81.0335 2517.1 12
81.0698 6825.9 33
82.0651 3126.4 15
83.0491 19071.5 93
84.0807 3035.9 14
91.0542 20594.6 100
93.0572 1608 7
93.0698 18255.1 89
94.0651 6307.8 30
95.0492 2893.1 14
95.0855 51075.2 249
96.0808 6647.3 32
98.0964 3620.9 17
103.0542 3672.7 17
105.0448 1587.5 7
105.0698 18672.7 91
106.0651 4011.6 19
107.0855 12729.5 62
108.0807 8669.1 42
109.065 2262.4 11
109.0886 1317.2 6
110.0964 31142.5 151
111.1042 3895.7 19
112.112 4086.5 19
115.0543 5894.3 28
117.0572 3774 18
117.0698 22401.5 109
118.0652 4707.4 22
119.0727 1863.7 9
119.0857 1660.9 8
120.0808 4237.9 20
121.0648 4767 23
122.06 6999.3 34
122.0964 5374 26
123.0804 14400.7 70
123.1041 4057.2 19
124.0757 6406.8 31
124.1121 28577.6 139
128.0499 1429.7 6
128.0621 2294.2 11
129.0697 7760.4 37
130.065 15371.4 75
131.0729 5707 27
132.0807 6682.3 32
133.0649 2922.7 14
134.0963 22643.9 110
135.0804 6905.2 33
136.0755 4395.5 21
138.1275 1594.9 7
141.0698 1633.8 7
142.0649 2985.5 14
143.073 21172.8 103
144.0807 204707.9 999
146.0593 1332.4 6
146.0965 4215.3 20
152.107 29899.8 145
154.0649 5052.4 24
155.0604 6764.4 33
155.0727 3215 15
156.0806 12288.5 59
157.0884 7919 38
158.0964 10333.4 50
162.0914 4145.8 20
165.0696 3458.8 16
166.0773 2006 9
167.0731 10315.9 50
167.0848 1572.1 7
168.0807 14663.4 71
169.0761 1895.9 9
169.0885 3572.4 17
170.06 7684.1 37
170.0963 8811.9 43
172.112 3299.3 16
178.0774 5131.6 25
179.0854 3146.5 15
180.0807 22358 109
181.0885 12717.6 62
181.1013 1737.5 8
182.0965 12336.9 60
183.0913 2435.5 11
183.1041 1809.6 8
184.0754 1884.5 9
184.1118 2149.7 10
190.0649 1584.6 7
191.0728 11030.3 53
192.0809 10794.9 52
192.0932 3048 14
193.0886 18428.2 89
193.101 4121.2 20
194.0966 16495.8 80
195.0918 1310.7 6
195.1045 6264 30
196.0758 2029.6 9
196.1122 5713.7 27
197.1071 2355.4 11
198.1274 1974.9 9
202.0781 1129.3 5
204.0807 24794.2 120
205.0887 24340.6 118
206.0964 35372 172
207.1046 15722.3 76
207.1166 2541.2 12
208.0752 2625.1 12
208.112 36879 179
209.1205 8471.7 41
210.128 5966.2 29
211.1232 2386.1 11
216.0807 1413.4 6
217.0885 7822.3 38
218.0964 23443.2 114
219.0927 3664.6 17
219.1044 28857.2 140
220.112 43401.7 211
221.1209 10056.3 49
222.0914 3170.2 15
222.1276 23440.4 114
223.1237 6342.6 30
224.131 4218.2 20
224.1434 6107.6 29
230.0964 3102.4 15
231.1041 3579 17
232.0752 1670.8 8
232.1119 12030 58
233.0843 2322.4 11
233.1074 1845.6 9
233.1203 5420.4 26
234.0917 1732.3 8
234.1276 30954.6 151
236.1078 1556.1 7
236.1437 4631.7 22
237.0777 3137.9 15
237.1387 5029.9 24
238.0861 20364.2 99
239.0944 12884.1 62
246.1272 1574.1 7
247.1233 8390.4 40
248.1315 3016.3 14
248.1435 7733.6 37
249.1391 6843.5 33
250.086 17161.8 83
250.1591 3263.8 15
251.0941 29017.7 141
252.102 33210 162
253.1108 10336.1 50
263.0942 2313.3 11
264.1017 98320.6 479
265.11 55834.6 272
266.1176 60714.7 296
267.1261 17313.2 84
268.1341 6757 32
275.1178 2636.8 12
276.1019 3790.9 18
278.1173 53787.1 262
279.1254 24432.9 119
280.133 53108 259
290.1171 7502.6 36
292.1324 22487 109
294.1486 17018.8 83
307.1438 11283.2 55
//
