ACCESSION: MSBNK-NaToxAq-NA002948
RECORD_TITLE: Vincamin; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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 55% (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$CHROMATOGRAPHY: RETENTION_TIME 6.630 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 355.2015
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: splash10-000f-0492000000-95331960a8ec26f6e7c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.39
70.065 C4H8N+ 1 70.0651 -1.42
83.0491 C5H7O+ 1 83.0491 -0.17
84.0808 C5H10N+ 1 84.0808 0.11
93.0698 C7H9+ 1 93.0699 -0.39
95.0856 C7H11+ 1 95.0855 0.57
98.0964 C6H12N+ 1 98.0964 0.15
105.0699 C8H9+ 1 105.0699 -0.22
107.0857 C8H11+ 1 107.0855 1.79
110.0964 C7H12N+ 1 110.0964 -0.44
111.1042 C7H13N+ 1 111.1043 -0.23
112.1119 C7H14N+ 1 112.1121 -1.51
121.0646 C8H9O+ 1 121.0648 -1.2
122.0599 C7H8NO+ 1 122.06 -0.79
122.0964 C8H12N+ 1 122.0964 -0.23
123.0803 C8H11O+ 1 123.0804 -0.8
124.0755 C7H10NO+ 1 124.0757 -1.39
124.1121 C8H14N+ 1 124.1121 0.08
130.0653 C9H8N+ 1 130.0651 1.07
132.0807 C9H10N+ 1 132.0808 -0.33
134.0964 C9H12N+ 1 134.0964 0.02
135.0803 C9H11O+ 1 135.0804 -0.84
138.1277 C9H16N+ 1 138.1277 -0.54
144.0807 C10H10N+ 1 144.0808 -0.57
146.0961 C10H12N+ 1 146.0964 -2.47
150.092 C9H12NO+ 1 150.0913 4.33
151.0751 C9H11O2+ 1 151.0754 -1.42
152.1069 C9H14NO+ 1 152.107 -0.46
154.0862 C8H12NO2+ 1 154.0863 -0.51
156.0806 C11H10N+ 1 156.0808 -1.33
158.0964 C11H12N+ 1 158.0964 -0.26
162.0914 C10H12NO+ 1 162.0913 0.34
164.1072 C10H14NO+ 1 164.107 1.17
165.091 C10H13O2+ 1 165.091 -0.09
168.0807 C12H10N+ 1 168.0808 -0.45
170.0601 C11H8NO+ 1 170.06 0.6
170.0962 C12H12N+ 1 170.0964 -1.06
171.0918 C11H11N2+ 1 171.0917 0.93
172.1118 C12H14N+ 1 172.1121 -1.48
177.0906 C11H13O2+ 1 177.091 -2.27
180.0806 C13H10N+ 1 180.0808 -1.11
180.1015 C10H14NO2+ 1 180.1019 -2.19
182.0807 C9H12NO3+ 1 182.0812 -2.52
182.0962 C13H12N+ 1 182.0964 -1.5
184.1126 C13H14N+ 1 184.1121 2.76
192.1014 C11H14NO2+ 1 192.1019 -2.61
194.1174 C11H16NO2+ 1 194.1176 -0.61
196.0963 C10H14NO3+ 1 196.0968 -2.58
196.1118 C14H14N+ 1 196.1121 -1.24
198.0908 C13H12NO+ 1 198.0913 -2.57
198.1273 C14H16N+ 1 198.1277 -1.92
206.0965 C15H12N+ 1 206.0964 0.23
208.1119 C15H14N+ 1 208.1121 -0.87
209.12 C15H15N+ 1 209.1199 0.38
210.1277 C15H16N+ 1 210.1277 -0.13
212.1281 C11H18NO3+ 1 212.1281 -0.29
216.1016 C13H14NO2+ 1 216.1019 -1.4
220.1117 C16H14N+ 1 220.1121 -1.55
221.1196 C16H15N+ 1 221.1199 -1.2
222.1276 C16H16N+ 1 222.1277 -0.71
223.1357 C16H17N+ 1 223.1356 0.72
224.1432 C16H18N+ 1 224.1434 -0.85
234.1276 C17H16N+ 1 234.1277 -0.43
235.1357 C17H17N+ 1 235.1356 0.74
236.1066 C16H14NO+ 1 236.107 -1.81
236.1434 C17H18N+ 1 236.1434 -0.1
237.1519 C17H19N+ 1 237.1512 2.8
238.1228 C16H16NO+ 1 238.1226 0.65
239.0941 C15H13NO2+ 1 239.0941 -0.02
240.1024 C15H14NO2+ 1 240.1019 1.96
246.1278 C18H16N+ 1 246.1277 0.32
248.1305 C17H16N2+ 1 248.1308 -1.32
248.1432 C18H18N+ 1 248.1434 -0.65
249.1392 C17H17N2+ 1 249.1386 2.19
249.1511 C18H19N+ 1 249.1512 -0.21
250.1589 C18H20N+ 1 250.159 -0.51
252.1016 C16H14NO2+ 1 252.1019 -1.27
252.1383 C17H18NO+ 1 252.1383 0.21
253.1097 C16H15NO2+ 1 253.1097 0.01
253.1703 C17H21N2+ 1 253.1699 1.34
254.1173 C16H16NO2+ 1 254.1176 -1.06
258.1114 C15H16NO3+ 1 258.1125 -4.11
260.1437 C19H18N+ 1 260.1434 1.35
262.1229 C18H16NO+ 1 262.1226 0.81
264.1015 C17H14NO2+ 1 264.1019 -1.68
265.1097 C17H15NO2+ 1 265.1097 -0.11
266.1175 C17H16NO2+ 1 266.1176 -0.16
266.1533 C18H20NO+ 1 266.1539 -2.37
267.1255 C17H17NO2+ 1 267.1254 0.59
268.1331 C17H18NO2+ 1 268.1332 -0.37
270.1501 C17H20NO2+ 1 270.1489 4.51
276.1269 C18H16N2O+ 1 276.1257 4.45
277.1699 C19H21N2+ 1 277.1699 0.06
278.1178 C18H16NO2+ 1 278.1176 0.84
278.1782 C19H22N2+ 1 278.1778 1.44
279.1253 C18H17NO2+ 1 279.1254 -0.2
280.1331 C18H18NO2+ 1 280.1332 -0.46
282.1488 C18H20NO2+ 1 282.1489 -0.22
291.1252 C19H17NO2+ 1 291.1254 -0.61
292.1334 C19H18NO2+ 1 292.1332 0.81
293.141 C19H19NO2+ 1 293.141 -0.17
294.1488 C19H20NO2+ 1 294.1489 -0.22
295.1806 C19H23N2O+ 1 295.1805 0.34
305.1641 C20H21N2O+ 1 305.1648 -2.3
306.1483 C20H20NO2+ 1 306.1489 -1.81
307.1441 C19H19N2O2+ 1 307.1441 0.15
309.1588 C19H21N2O2+ 1 309.1598 -3
310.1799 C20H24NO2+ 1 310.1802 -0.97
320.1642 C21H22NO2+ 1 320.1645 -0.96
326.1752 C20H24NO3+ 1 326.1751 0.44
337.1909 C21H25N2O2+ 1 337.1911 -0.45
355.2014 C21H27N2O3+ 1 355.2016 -0.65
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
55.0541 1029.7 5
70.065 10344.7 50
83.0491 8036.3 39
84.0808 2492.4 12
93.0698 3742.9 18
95.0856 5748.4 27
98.0964 3000.9 14
105.0699 3029.8 14
107.0857 3191.9 15
110.0964 13834.5 67
111.1042 4939.2 24
112.1119 5592.3 27
121.0646 2243.4 10
122.0599 3243.9 15
122.0964 3420.1 16
123.0803 6073.4 29
124.0755 1895.5 9
124.1121 13091.9 63
130.0653 6587.3 32
132.0807 2967.5 14
134.0964 9230.1 44
135.0803 5402.7 26
138.1277 2204.7 10
144.0807 175787.8 854
146.0961 1447.2 7
150.092 1879.5 9
151.0751 2407.6 11
152.1069 70651.6 343
154.0862 1436.5 6
156.0806 5856.3 28
158.0964 8068.1 39
162.0914 8399.6 40
164.1072 3020 14
165.091 2204.6 10
168.0807 1724.8 8
170.0601 2637.6 12
170.0962 5150.3 25
171.0918 1342.7 6
172.1118 3352.5 16
177.0906 1211.7 5
180.0806 2870.6 13
180.1015 2330.6 11
182.0807 2530.5 12
182.0962 4940.4 24
184.1126 2227.8 10
192.1014 1415 6
194.1174 17454.5 84
196.0963 1976.9 9
196.1118 2456 11
198.0908 3006.4 14
198.1273 2920.2 14
206.0965 4249.3 20
208.1119 6222.9 30
209.12 6196.9 30
210.1277 6151.6 29
212.1281 75236.2 365
216.1016 1161.6 5
220.1117 5775.4 28
221.1196 5001.4 24
222.1276 15097.6 73
223.1357 2554.1 12
224.1432 14959.2 72
234.1276 17985 87
235.1357 7265.1 35
236.1066 2515.8 12
236.1434 14923.8 72
237.1519 2719.2 13
238.1228 2219.5 10
239.0941 9063.4 44
240.1024 2547.9 12
246.1278 4145.2 20
248.1305 2696.5 13
248.1432 13188.5 64
249.1392 4137.4 20
249.1511 4729.1 22
250.1589 10628.3 51
252.1016 6315.5 30
252.1383 1710.5 8
253.1097 7083.2 34
253.1703 8004.9 38
254.1173 3897.5 18
258.1114 1413.5 6
260.1437 1764.5 8
262.1229 4101.2 19
264.1015 3771.6 18
265.1097 19307.9 93
266.1175 19757.1 96
266.1533 5988.1 29
267.1255 31235.2 151
268.1331 56747.4 275
270.1501 1306 6
276.1269 3481.7 16
277.1699 18519.2 90
278.1178 3748 18
278.1782 5007.1 24
279.1253 19707.9 95
280.1331 169629.3 824
282.1488 7572.5 36
291.1252 4957.3 24
292.1334 11936.9 58
293.141 10152.6 49
294.1488 179405 872
295.1806 31211.5 151
305.1641 3606.5 17
306.1483 5871 28
307.1441 13429.4 65
309.1588 6715.9 32
310.1799 4315.6 20
320.1642 6621.9 32
326.1752 4259.4 20
337.1909 205521.8 999
355.2014 23324.2 113
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