ACCESSION: MSBNK-NaToxAq-NA003321
RECORD_TITLE: Vincamin; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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: splash10-00l6-0590000000-d4469fa9c4b237e608bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.79
67.0542 C5H7+ 1 67.0542 -0.63
68.0493 C4H6N+ 1 68.0495 -2.92
70.065 C4H8N+ 1 70.0651 -1.41
79.0542 C6H7+ 1 79.0542 0.12
80.0496 C5H6N+ 1 80.0495 1.93
81.0698 C6H9+ 1 81.0699 -1.46
82.065 C5H8N+ 1 82.0651 -1.17
83.0491 C5H7O+ 1 83.0491 -0.85
84.0807 C5H10N+ 1 84.0808 -1.41
91.0541 C7H7+ 1 91.0542 -1.73
93.0698 C7H9+ 1 93.0699 -1.15
94.0651 C6H8N+ 1 94.0651 0.01
95.0487 C6H7O+ 1 95.0491 -4.36
95.0854 C7H11+ 1 95.0855 -1.24
96.0807 C6H10N+ 1 96.0808 -0.73
98.0963 C6H12N+ 1 98.0964 -0.94
103.0542 C8H7+ 1 103.0542 -0.61
105.0698 C8H9+ 1 105.0699 -0.88
107.0494 C7H7O+ 1 107.0491 2.86
107.0854 C8H11+ 1 107.0855 -0.85
108.0807 C7H10N+ 1 108.0808 -0.67
109.0648 C7H9O+ 1 109.0648 -0.12
110.0964 C7H12N+ 1 110.0964 -0.51
111.1041 C7H13N+ 1 111.1043 -1.52
112.1119 C7H14N+ 1 112.1121 -1.43
115.0538 C9H7+ 1 115.0542 -3.33
117.0573 C8H7N+ 1 117.0573 -0.42
117.0697 C9H9+ 1 117.0699 -1.29
118.0653 C8H8N+ 1 118.0651 1.08
119.0857 C9H11+ 1 119.0855 1.7
120.0807 C8H10N+ 1 120.0808 -0.88
121.0646 C8H9O+ 1 121.0648 -1.32
122.0601 C7H8NO+ 1 122.06 0.47
122.0963 C8H12N+ 1 122.0964 -1.35
123.0803 C8H11O+ 1 123.0804 -1.1
123.1041 C8H13N+ 1 123.1043 -1.21
124.0755 C7H10NO+ 1 124.0757 -1.74
124.112 C8H14N+ 1 124.1121 -0.52
129.0703 C10H9+ 1 129.0699 2.91
130.065 C9H8N+ 1 130.0651 -1.08
131.073 C9H9N+ 1 131.073 0.44
132.0806 C9H10N+ 1 132.0808 -1.06
133.0645 C9H9O+ 1 133.0648 -2.16
134.0963 C9H12N+ 1 134.0964 -0.82
135.0802 C9H11O+ 1 135.0804 -1.56
136.0757 C8H10NO+ 1 136.0757 0.38
136.1119 C9H14N+ 1 136.1121 -1.59
137.096 C9H13O+ 1 137.0961 -0.76
138.1278 C9H16N+ 1 138.1277 0.42
143.073 C10H9N+ 1 143.073 0.24
144.0806 C10H10N+ 1 144.0808 -0.93
146.0964 C10H12N+ 1 146.0964 -0.2
150.0912 C9H12NO+ 1 150.0913 -1.19
151.0753 C9H11O2+ 1 151.0754 -0.44
152.1068 C9H14NO+ 1 152.107 -0.99
154.0863 C8H12NO2+ 1 154.0863 0.26
155.0729 C11H9N+ 1 155.073 -0.17
156.0807 C11H10N+ 1 156.0808 -0.66
157.0881 C11H11N+ 1 157.0886 -3
158.0964 C11H12N+ 1 158.0964 -0.09
160.0759 C10H10NO+ 1 160.0757 1.58
160.1125 C11H14N+ 1 160.1121 2.67
162.0913 C10H12NO+ 1 162.0913 -0.32
164.1069 C10H14NO+ 1 164.107 -0.42
165.0906 C10H13O2+ 1 165.091 -2.23
168.0807 C12H10N+ 1 168.0808 -0.39
169.0892 C12H11N+ 1 169.0886 3.59
170.06 C11H8NO+ 1 170.06 0.03
170.0963 C12H12N+ 1 170.0964 -0.56
171.0913 C11H11N2+ 1 171.0917 -2.14
172.0991 C11H12N2+ 1 172.0995 -2.57
172.1121 C12H14N+ 1 172.1121 0.25
174.0909 C11H12NO+ 1 174.0913 -2.33
179.0854 C14H11+ 1 179.0855 -0.78
180.0805 C13H10N+ 1 180.0808 -1.6
181.0886 C13H11N+ 1 181.0886 0.27
182.0964 C13H12N+ 1 182.0964 -0.4
184.0752 C12H10NO+ 1 184.0757 -2.41
184.1114 C13H14N+ 1 184.1121 -3.86
186.0907 C12H12NO+ 1 186.0913 -3.19
191.0721 C14H9N+ 1 191.073 -4.41
192.0806 C14H10N+ 1 192.0808 -0.81
193.0889 C14H11N+ 1 193.0886 1.64
193.1005 C15H13+ 1 193.1012 -3.27
194.0964 C14H12N+ 1 194.0964 -0.25
194.1171 C11H16NO2+ 1 194.1176 -2.19
195.1044 C14H13N+ 1 195.1043 1.01
196.1121 C14H14N+ 1 196.1121 -0.09
197.1072 C13H13N2+ 1 197.1073 -0.39
198.0917 C13H12NO+ 1 198.0913 1.88
198.1277 C14H16N+ 1 198.1277 -0.32
204.0807 C15H10N+ 1 204.0808 -0.26
205.0885 C15H11N+ 1 205.0886 -0.48
206.0963 C15H12N+ 1 206.0964 -0.48
207.1042 C15H13N+ 1 207.1043 -0.26
207.1163 C16H15+ 1 207.1168 -2.41
208.0756 C14H10NO+ 1 208.0757 -0.37
208.1119 C15H14N+ 1 208.1121 -0.7
209.1201 C15H15N+ 1 209.1199 1.05
210.1281 C15H16N+ 1 210.1277 1.55
212.1279 C11H18NO3+ 1 212.1281 -0.93
217.0884 C16H11N+ 1 217.0886 -0.71
218.0964 C16H12N+ 1 218.0964 -0.15
219.1041 C16H13N+ 1 219.1043 -0.78
220.112 C16H14N+ 1 220.1121 -0.36
221.1201 C16H15N+ 1 221.1199 1.02
222.0913 C15H12NO+ 1 222.0913 -0.19
222.1276 C16H16N+ 1 222.1277 -0.71
224.1306 C15H16N2+ 1 224.1308 -0.97
224.1432 C16H18N+ 1 224.1434 -0.91
226.1224 C15H16NO+ 1 226.1226 -1.07
231.1047 C17H13N+ 1 231.1043 1.94
232.1119 C17H14N+ 1 232.1121 -0.96
233.0837 C16H11NO+ 1 233.0835 0.92
233.1072 C16H13N2+ 1 233.1073 -0.48
233.1204 C17H15N+ 1 233.1199 2.06
234.1275 C17H16N+ 1 234.1277 -1.01
236.1069 C16H14NO+ 1 236.107 -0.58
236.1434 C17H18N+ 1 236.1434 0.16
237.0786 C15H11NO2+ 1 237.0784 0.56
237.1386 C16H17N2+ 1 237.1386 -0.21
238.0862 C15H12NO2+ 1 238.0863 -0.14
238.123 C16H16NO+ 1 238.1226 1.68
239.094 C15H13NO2+ 1 239.0941 -0.26
239.154 C16H19N2+ 1 239.1543 -0.96
246.1275 C18H16N+ 1 246.1277 -0.78
247.1224 C17H15N2+ 1 247.123 -2.3
248.1074 C17H14NO+ 1 248.107 1.8
248.1304 C17H16N2+ 1 248.1308 -1.66
248.1432 C18H18N+ 1 248.1434 -0.57
249.1387 C17H17N2+ 1 249.1386 0.19
249.152 C18H19N+ 1 249.1512 3.12
250.0859 C16H12NO2+ 1 250.0863 -1.57
250.1596 C18H20N+ 1 250.159 2.26
251.094 C16H13NO2+ 1 251.0941 -0.22
252.1017 C16H14NO2+ 1 252.1019 -0.76
252.1394 C17H18NO+ 1 252.1383 4.53
253.1101 C16H15NO2+ 1 253.1097 1.36
253.1698 C17H21N2+ 1 253.1699 -0.62
254.1186 C16H16NO2+ 1 254.1176 4.13
260.1428 C19H18N+ 1 260.1434 -2.32
262.1224 C18H16NO+ 1 262.1226 -0.86
262.1473 C18H18N2+ 1 262.1464 3.08
264.1017 C17H14NO2+ 1 264.1019 -0.92
265.1096 C17H15NO2+ 1 265.1097 -0.5
266.1175 C17H16NO2+ 1 266.1176 -0.09
266.1541 C18H20NO+ 1 266.1539 0.45
267.1254 C17H17NO2+ 1 267.1254 0.2
268.1334 C17H18NO2+ 1 268.1332 0.61
275.1171 C18H15N2O+ 1 275.1179 -2.98
276.1015 C18H14NO2+ 1 276.1019 -1.45
277.1697 C19H21N2+ 1 277.1699 -0.99
278.1173 C18H16NO2+ 1 278.1176 -0.98
278.1784 C19H22N2+ 1 278.1778 2.37
279.1252 C18H17NO2+ 1 279.1254 -0.8
280.133 C18H18NO2+ 1 280.1332 -0.84
282.1492 C18H20NO2+ 1 282.1489 1.34
290.117 C19H16NO2+ 1 290.1176 -1.79
291.1256 C19H17NO2+ 1 291.1254 0.69
292.133 C19H18NO2+ 1 292.1332 -0.61
293.1411 C19H19NO2+ 1 293.141 0.18
294.1486 C19H20NO2+ 1 294.1489 -1.01
295.1805 C19H23N2O+ 1 295.1805 0.07
306.1497 C20H20NO2+ 1 306.1489 2.61
307.1437 C19H19N2O2+ 1 307.1441 -1.21
320.1649 C21H22NO2+ 1 320.1645 1.26
337.1906 C21H25N2O2+ 1 337.1911 -1.24
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
55.0541 1485.8 6
67.0542 5357 23
68.0493 3052.3 13
70.065 14883.9 66
79.0542 4199.2 18
80.0496 1420.2 6
81.0698 4479.3 19
82.065 1569.3 7
83.0491 15340.2 68
84.0807 3513.6 15
91.0541 6918.6 30
93.0698 12093.5 53
94.0651 2347 10
95.0487 2264.2 10
95.0854 27303.7 121
96.0807 4079.8 18
98.0963 4496.5 20
103.0542 1303.2 5
105.0698 10447.9 46
107.0494 1100.8 4
107.0854 13273.1 59
108.0807 5498.8 24
109.0648 2069.8 9
110.0964 27501 122
111.1041 6862.3 30
112.1119 6378.9 28
115.0538 1562.6 6
117.0573 1432.6 6
117.0697 10860.5 48
118.0653 2235.1 9
119.0857 2571.2 11
120.0807 2628.8 11
121.0646 5745.6 25
122.0601 5590.3 24
122.0963 4769.2 21
123.0803 17162.6 76
123.1041 2814.3 12
124.0755 4701.1 20
124.112 29242.3 130
129.0703 2142.5 9
130.065 10915.3 48
131.073 2119.2 9
132.0806 6211.9 27
133.0645 4099.7 18
134.0963 25035.8 111
135.0802 9333.3 41
136.0757 2331.5 10
136.1119 1826.3 8
137.096 1498.4 6
138.1278 1992.3 8
143.073 5747 25
144.0806 223887.5 999
146.0964 2580.4 11
150.0912 2409.3 10
151.0753 2577 11
152.1068 70363.1 313
154.0863 2678.3 11
155.0729 1564.3 6
156.0807 12545.7 55
157.0881 4040.9 18
158.0964 10253.7 45
160.0759 1405.9 6
160.1125 2335.1 10
162.0913 8790.3 39
164.1069 3441.3 15
165.0906 1683.6 7
168.0807 7972.2 35
169.0892 2137.2 9
170.06 7518.9 33
170.0963 8651.2 38
171.0913 1761.4 7
172.0991 1105.2 4
172.1121 4153.9 18
174.0909 1329.9 5
179.0854 1449.7 6
180.0805 8380.8 37
181.0886 8778.7 39
182.0964 9769.5 43
184.0752 2611 11
184.1114 3544 15
186.0907 1450.8 6
191.0721 2780.9 12
192.0806 3154.1 14
193.0889 4803.1 21
193.1005 3240.8 14
194.0964 8421.3 37
194.1171 5517.6 24
195.1044 4509.8 20
196.1121 5109.1 22
197.1072 2014 8
198.0917 2085.7 9
198.1277 3945.6 17
204.0807 5492.8 24
205.0885 11825.9 52
206.0963 17997.1 80
207.1042 7083.8 31
207.1163 2995.4 13
208.0756 1649.8 7
208.1119 28780.5 128
209.1201 10355.9 46
210.1281 7406.4 33
212.1279 16934.5 75
217.0884 3375.2 15
218.0964 6978.4 31
219.1041 17928.2 79
220.112 30215.6 134
221.1201 13213 58
222.0913 1521.5 6
222.1276 26336.9 117
224.1306 7381.5 32
224.1432 14099 62
226.1224 3919 17
231.1047 2245.7 10
232.1119 7182.5 32
233.0837 2785.2 12
233.1072 1347.6 6
233.1204 4116.9 18
234.1275 42908.9 191
236.1069 2851.5 12
236.1434 10035.3 44
237.0786 3610.2 16
237.1386 4904.5 21
238.0862 7000.9 31
238.123 2403.9 10
239.094 16912.4 75
239.154 4062.1 18
246.1275 3254.4 14
247.1224 3189.3 14
248.1074 1548.7 6
248.1304 5588 24
248.1432 16749.2 74
249.1387 9626.4 42
249.152 5963.9 26
250.0859 8302.3 37
250.1596 4593.8 20
251.094 9290 41
252.1017 17522.6 78
252.1394 1332.9 5
253.1101 13725 61
253.1698 3888.6 17
254.1186 1356.2 6
260.1428 2133.8 9
262.1224 4230.9 18
262.1473 1491.6 6
264.1017 32237 143
265.1096 62460.2 278
266.1175 44142.9 196
266.1541 2970.4 13
267.1254 43930 196
268.1334 32490.5 144
275.1171 2732 12
276.1015 2463.7 10
277.1697 9605 42
278.1173 24962.8 111
278.1784 2055.8 9
279.1252 50843.5 226
280.133 139708.7 623
282.1492 2242.1 10
290.117 6485.8 28
291.1256 5232.3 23
292.133 22799.9 101
293.1411 8771.3 39
294.1486 100634.4 449
295.1805 7963.2 35
306.1497 1755.6 7
307.1437 21036.3 93
320.1649 2006.1 8
337.1906 14632.5 65
//
