ACCESSION: MSBNK-NaToxAq-NA003320
RECORD_TITLE: Vincamin; LC-ESI-ITFT; MS2; CE: 65%; 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 65% (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: splash10-000x-0590000000-1905cca89fe7c8d7ad81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.06
67.0543 C5H7+ 1 67.0542 0.4
68.0495 C4H6N+ 1 68.0495 0.33
70.065 C4H8N+ 1 70.0651 -1.19
79.0542 C6H7+ 1 79.0542 -0.27
81.0334 C5H5O+ 1 81.0335 -1.26
81.0698 C6H9+ 1 81.0699 -0.52
82.0651 C5H8N+ 1 82.0651 -0.05
83.0491 C5H7O+ 1 83.0491 -0.48
84.0809 C5H10N+ 1 84.0808 0.95
91.0542 C7H7+ 1 91.0542 0.12
93.0698 C7H9+ 1 93.0699 -0.57
94.065 C6H8N+ 1 94.0651 -1.78
95.0491 C6H7O+ 1 95.0491 -0.58
95.0855 C7H11+ 1 95.0855 -0.36
96.0808 C6H10N+ 1 96.0808 -0.17
98.0963 C6H12N+ 1 98.0964 -0.94
105.0698 C8H9+ 1 105.0699 -0.59
106.0648 C7H8N+ 1 106.0651 -2.64
107.0854 C8H11+ 1 107.0855 -0.78
108.0808 C7H10N+ 1 108.0808 0.39
109.0645 C7H9O+ 1 109.0648 -2.36
109.1012 C8H13+ 1 109.1012 -0.06
110.0964 C7H12N+ 1 110.0964 -0.44
111.1041 C7H13N+ 1 111.1043 -1.46
112.1121 C7H14N+ 1 112.1121 0.13
117.0698 C9H9+ 1 117.0699 -0.77
118.0648 C8H8N+ 1 118.0651 -2.92
119.0855 C9H11+ 1 119.0855 -0.48
120.081 C8H10N+ 1 120.0808 1.53
121.0647 C8H9O+ 1 121.0648 -0.82
122.0602 C7H8NO+ 1 122.06 1.1
122.0964 C8H12N+ 1 122.0964 -0.04
123.0804 C8H11O+ 1 123.0804 -0.66
123.1042 C8H13N+ 1 123.1043 -0.59
124.0755 C7H10NO+ 1 124.0757 -1.62
124.112 C8H14N+ 1 124.1121 -0.39
130.0651 C9H8N+ 1 130.0651 -0.02
131.073 C9H9N+ 1 131.073 0.09
132.0809 C9H10N+ 1 132.0808 0.67
133.0647 C9H9O+ 1 133.0648 -0.55
134.0964 C9H12N+ 1 134.0964 -0.48
135.0804 C9H11O+ 1 135.0804 -0.2
136.0757 C8H10NO+ 1 136.0757 0.15
136.1118 C9H14N+ 1 136.1121 -2.15
137.096 C9H13O+ 1 137.0961 -0.65
138.1277 C9H16N+ 1 138.1277 -0.36
143.0731 C10H9N+ 1 143.073 1.1
144.0807 C10H10N+ 1 144.0808 -0.51
146.0961 C10H12N+ 1 146.0964 -2.08
148.0757 C9H10NO+ 1 148.0757 0.15
150.0914 C9H12NO+ 1 150.0913 0.44
151.0755 C9H11O2+ 1 151.0754 1.17
152.1069 C9H14NO+ 1 152.107 -0.59
154.0862 C8H12NO2+ 1 154.0863 -0.54
156.0807 C11H10N+ 1 156.0808 -0.18
157.0881 C11H11N+ 1 157.0886 -3.48
158.0963 C11H12N+ 1 158.0964 -0.67
160.0756 C10H10NO+ 1 160.0757 -0.52
160.1122 C11H14N+ 1 160.1121 0.76
162.0912 C10H12NO+ 1 162.0913 -0.7
164.1071 C10H14NO+ 1 164.107 0.42
165.0907 C10H13O2+ 1 165.091 -2.14
168.0808 C12H10N+ 1 168.0808 -0.02
170.06 C11H8NO+ 1 170.06 -0.42
170.0963 C12H12N+ 1 170.0964 -1.01
171.0918 C11H11N2+ 1 171.0917 0.53
172.1121 C12H14N+ 1 172.1121 0.34
174.0911 C11H12NO+ 1 174.0913 -1.36
180.0807 C13H10N+ 1 180.0808 -0.24
181.0888 C13H11N+ 1 181.0886 0.94
182.0964 C13H12N+ 1 182.0964 -0.06
184.0764 C12H10NO+ 1 184.0757 3.64
184.1114 C13H14N+ 1 184.1121 -3.7
186.0908 C12H12NO+ 1 186.0913 -2.78
193.0883 C14H11N+ 1 193.0886 -1.6
193.1018 C15H13+ 1 193.1012 3.21
194.0963 C14H12N+ 1 194.0964 -0.88
194.1174 C11H16NO2+ 1 194.1176 -0.78
195.1044 C14H13N+ 1 195.1043 0.77
196.0966 C10H14NO3+ 1 196.0968 -1.27
196.1119 C14H14N+ 1 196.1121 -0.94
197.1075 C13H13N2+ 1 197.1073 0.78
198.0914 C13H12NO+ 1 198.0913 0.26
198.1278 C14H16N+ 1 198.1277 0.45
204.0808 C15H10N+ 1 204.0808 0.04
205.0889 C15H11N+ 1 205.0886 1.23
206.0964 C15H12N+ 1 206.0964 -0.19
207.1046 C15H13N+ 1 207.1043 1.65
207.1166 C16H15+ 1 207.1168 -1.16
208.0755 C14H10NO+ 1 208.0757 -0.96
208.112 C15H14N+ 1 208.1121 -0.34
209.1202 C15H15N+ 1 209.1199 1.19
210.1279 C15H16N+ 1 210.1277 0.68
212.128 C11H18NO3+ 1 212.1281 -0.35
216.1021 C13H14NO2+ 1 216.1019 0.86
217.0884 C16H11N+ 1 217.0886 -0.71
218.0964 C16H12N+ 1 218.0964 0.06
219.1043 C16H13N+ 1 219.1043 0.33
220.1121 C16H14N+ 1 220.1121 0.26
221.1202 C16H15N+ 1 221.1199 1.29
222.0916 C15H12NO+ 1 222.0913 1.12
222.1278 C16H16N+ 1 222.1277 0.19
224.131 C15H16N2+ 1 224.1308 0.94
224.1433 C16H18N+ 1 224.1434 -0.23
226.1226 C15H16NO+ 1 226.1226 -0.26
231.1053 C17H13N+ 1 231.1043 4.58
232.112 C17H14N+ 1 232.1121 -0.5
233.083 C16H11NO+ 1 233.0835 -2.03
233.1202 C17H15N+ 1 233.1199 1.27
234.1276 C17H16N+ 1 234.1277 -0.62
236.1068 C16H14NO+ 1 236.107 -0.64
236.1436 C17H18N+ 1 236.1434 0.75
237.0787 C15H11NO2+ 1 237.0784 0.95
237.1389 C16H17N2+ 1 237.1386 1.02
238.0862 C15H12NO2+ 1 238.0863 -0.2
238.1233 C16H16NO+ 1 238.1226 2.97
238.159 C17H20N+ 1 238.159 -0.27
239.0941 C15H13NO2+ 1 239.0941 0.06
239.1542 C16H19N2+ 1 239.1543 -0.13
246.128 C18H16N+ 1 246.1277 1.27
247.0999 C17H13NO+ 1 247.0992 2.98
247.1231 C17H15N2+ 1 247.123 0.55
248.1308 C17H16N2+ 1 248.1308 0
248.1432 C18H18N+ 1 248.1434 -0.75
249.1389 C17H17N2+ 1 249.1386 1.29
249.1521 C18H19N+ 1 249.1512 3.73
250.0866 C16H12NO2+ 1 250.0863 1.35
250.1224 C17H16NO+ 1 250.1226 -0.88
250.1592 C18H20N+ 1 250.159 0.8
251.0944 C16H13NO2+ 1 251.0941 1.42
252.1018 C16H14NO2+ 1 252.1019 -0.58
252.1383 C17H18NO+ 1 252.1383 -0.01
253.1099 C16H15NO2+ 1 253.1097 0.64
253.1701 C17H21N2+ 1 253.1699 0.58
254.1184 C16H16NO2+ 1 254.1176 3.23
260.1431 C19H18N+ 1 260.1434 -1.03
262.123 C18H16NO+ 1 262.1226 1.24
262.1455 C18H18N2+ 1 262.1464 -3.44
263.1544 C18H19N2+ 1 263.1543 0.35
264.1018 C17H14NO2+ 1 264.1019 -0.22
265.1097 C17H15NO2+ 1 265.1097 -0.04
266.1178 C17H16NO2+ 1 266.1176 1.06
266.154 C18H20NO+ 1 266.1539 0.11
267.1256 C17H17NO2+ 1 267.1254 0.78
268.1333 C17H18NO2+ 1 268.1332 0.27
276.1015 C18H14NO2+ 1 276.1019 -1.45
277.134 C18H17N2O+ 1 277.1335 1.58
277.1697 C19H21N2+ 1 277.1699 -0.99
278.1175 C18H16NO2+ 1 278.1176 -0.1
278.1783 C19H22N2+ 1 278.1778 2.15
279.1252 C18H17NO2+ 1 279.1254 -0.47
280.133 C18H18NO2+ 1 280.1332 -0.63
282.1487 C18H20NO2+ 1 282.1489 -0.71
290.1177 C19H16NO2+ 1 290.1176 0.42
291.1259 C19H17NO2+ 1 291.1254 1.63
292.1332 C19H18NO2+ 1 292.1332 0.12
293.141 C19H19NO2+ 1 293.141 -0.24
294.1487 C19H20NO2+ 1 294.1489 -0.38
295.1804 C19H23N2O+ 1 295.1805 -0.34
305.1645 C20H21N2O+ 1 305.1648 -1.26
306.1489 C20H20NO2+ 1 306.1489 0.12
307.1439 C19H19N2O2+ 1 307.1441 -0.61
320.1638 C21H22NO2+ 1 320.1645 -2.07
326.1738 C20H24NO3+ 1 326.1751 -4.02
337.1909 C21H25N2O2+ 1 337.1911 -0.6
355.202 C21H27N2O3+ 1 355.2016 0.96
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
55.0542 1458.5 5
67.0543 4208.7 16
68.0495 2602.2 10
70.065 18989.7 75
79.0542 4565.9 18
81.0334 1069.9 4
81.0698 3861.9 15
82.0651 1884.1 7
83.0491 15919.8 63
84.0809 3444.3 13
91.0542 6063.4 24
93.0698 9781.1 38
94.065 1855.8 7
95.0491 1889.6 7
95.0855 20764.5 82
96.0808 3992.7 15
98.0963 6531.5 26
105.0698 9587.5 38
106.0648 2014 8
107.0854 10494.4 41
108.0808 4578.3 18
109.0645 2708.5 10
109.1012 1402.4 5
110.0964 29011.5 115
111.1041 5707.1 22
112.1121 6764.7 26
117.0698 7732.3 30
118.0648 2028.2 8
119.0855 1938.4 7
120.081 2153.5 8
121.0647 5057.3 20
122.0602 6085.3 24
122.0964 5275.4 21
123.0804 16049.4 63
123.1042 2204.2 8
124.0755 4838.4 19
124.112 27617.4 109
130.0651 9138.4 36
131.073 2517.3 10
132.0809 5727 22
133.0647 4093.8 16
134.0964 23382.2 93
135.0804 9976.2 39
136.0757 3080 12
136.1118 2185.3 8
137.096 1256.7 5
138.1277 2199.3 8
143.0731 3965.6 15
144.0807 250860 999
146.0961 3023.9 12
148.0757 2491.9 9
150.0914 3953.5 15
151.0755 3102.4 12
152.1069 92754.7 369
154.0862 2186.8 8
156.0807 11031.1 43
157.0881 1742.3 6
158.0963 10916.6 43
160.0756 1730.7 6
160.1122 2225.5 8
162.0912 13310.9 53
164.1071 3914.3 15
165.0907 2061.7 8
168.0808 6174.5 24
170.06 6268.3 24
170.0963 9145.5 36
171.0918 2067.1 8
172.1121 5031.8 20
174.0911 1674.9 6
180.0807 7189.3 28
181.0888 7395.6 29
182.0964 9969.6 39
184.0764 3340.9 13
184.1114 2531.1 10
186.0908 2438.1 9
193.0883 2785.4 11
193.1018 2449.4 9
194.0963 6775.9 26
194.1174 10811.2 43
195.1044 2805.8 11
196.0966 2570.2 10
196.1119 5399.5 21
197.1075 2741.2 10
198.0914 2335.3 9
198.1278 4571.1 18
204.0808 3010.6 11
205.0889 6437.9 25
206.0964 14843.3 59
207.1046 7567.8 30
207.1166 2255.4 8
208.0755 1851 7
208.112 25329.4 100
209.1202 12475.8 49
210.1279 8707.8 34
212.128 37128.3 147
216.1021 1663.2 6
217.0884 2100 8
218.0964 3754.4 14
219.1043 14121.4 56
220.1121 22543.6 89
221.1202 10618.8 42
222.0916 1309 5
222.1278 26030.8 103
224.131 8663.3 34
224.1433 18924.3 75
226.1226 4055.6 16
231.1053 1570.4 6
232.112 4633.4 18
233.083 2086.9 8
233.1202 3391.2 13
234.1276 41353.7 164
236.1068 3869.7 15
236.1436 15736 62
237.0787 2362.7 9
237.1389 4199.7 16
238.0862 4699.9 18
238.1233 3556.1 14
238.159 1637.2 6
239.0941 18662.3 74
239.1542 2950.5 11
246.128 3455.6 13
247.0999 1229.6 4
247.1231 3211.4 12
248.1308 4489.4 17
248.1432 18203.2 72
249.1389 7834.5 31
249.1521 6818.5 27
250.0866 3919.7 15
250.1224 1471 5
250.1592 11051.6 44
251.0944 4902.8 19
252.1018 15076.4 60
252.1383 2531.1 10
253.1099 14653.6 58
253.1701 5315.2 21
254.1184 2092.8 8
260.1431 2688.9 10
262.123 5387 21
262.1455 2024.9 8
263.1544 1245.7 4
264.1018 18385.7 73
265.1097 54463.4 216
266.1178 41078.9 163
266.154 4239.3 16
267.1256 46289.6 184
268.1333 47299 188
276.1015 2436.1 9
277.134 2067.7 8
277.1697 15015.7 59
278.1175 15990.3 63
278.1783 4019.1 16
279.1252 50741.4 202
280.133 192600.4 766
282.1487 4566.4 18
290.1177 4954 19
291.1259 6410.3 25
292.1332 22678.5 90
293.141 12764.7 50
294.1487 150973.7 601
295.1804 16660.2 66
305.1645 2243.3 8
306.1489 3473.3 13
307.1439 23272.5 92
320.1638 2368.1 9
326.1738 2229.5 8
337.1909 44446.6 176
355.202 2761.9 10
//
