ACCESSION: MSBNK-NaToxAq-NA002946
RECORD_TITLE: Vincamin; LC-ESI-ITFT; MS2; CE: 45%; 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 45% (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: splash10-000i-0269000000-d8a951aeca384aa98598
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.66
70.065 C4H8N+ 1 70.0651 -2.18
84.0807 C5H10N+ 1 84.0808 -0.43
93.0702 C7H9+ 1 93.0699 3.55
98.0964 C6H12N+ 1 98.0964 -0.71
107.0855 C8H11+ 1 107.0855 0.01
110.0964 C7H12N+ 1 110.0964 -0.37
112.112 C7H14N+ 1 112.1121 -0.9
122.0962 C8H12N+ 1 122.0964 -1.54
123.0802 C8H11O+ 1 123.0804 -2.16
124.1119 C8H14N+ 1 124.1121 -1.15
130.0649 C9H8N+ 1 130.0651 -1.86
134.0963 C9H12N+ 1 134.0964 -0.66
138.1274 C9H16N+ 1 138.1277 -2.52
144.0806 C10H10N+ 1 144.0808 -0.89
150.0913 C9H12NO+ 1 150.0913 -0.35
151.0754 C9H11O2+ 1 151.0754 0.5
152.1068 C9H14NO+ 1 152.107 -0.96
154.0861 C8H12NO2+ 1 154.0863 -1.3
156.0806 C11H10N+ 1 156.0808 -0.84
158.0965 C11H12N+ 1 158.0964 0.51
162.0916 C10H12NO+ 1 162.0913 1.85
165.0913 C10H13O2+ 1 165.091 1.66
170.0962 C12H12N+ 1 170.0964 -1.33
180.1022 C10H14NO2+ 1 180.1019 1.62
182.0809 C9H12NO3+ 1 182.0812 -1.43
182.0965 C13H12N+ 1 182.0964 0.26
194.1173 C11H16NO2+ 1 194.1176 -1.08
196.096 C10H14NO3+ 1 196.0968 -4.14
196.1122 C14H14N+ 1 196.1121 0.78
198.1274 C14H16N+ 1 198.1277 -1.53
208.1119 C15H14N+ 1 208.1121 -1.01
209.1201 C15H15N+ 1 209.1199 0.96
210.1277 C15H16N+ 1 210.1277 -0.35
212.128 C11H18NO3+ 1 212.1281 -0.79
216.1028 C13H14NO2+ 1 216.1019 3.96
221.1193 C16H15N+ 1 221.1199 -2.85
222.1274 C16H16N+ 1 222.1277 -1.26
224.1286 C12H18NO3+ 1 224.1281 2
224.1433 C16H18N+ 1 224.1434 -0.3
234.1274 C17H16N+ 1 234.1277 -1.54
235.1359 C17H17N+ 1 235.1356 1.39
236.1434 C17H18N+ 1 236.1434 0.22
239.0938 C15H13NO2+ 1 239.0941 -1.23
240.1024 C15H14NO2+ 1 240.1019 2.09
246.1278 C18H16N+ 1 246.1277 0.44
248.1314 C17H16N2+ 1 248.1308 2.62
248.1432 C18H18N+ 1 248.1434 -0.65
249.1384 C17H17N2+ 1 249.1386 -0.75
249.1515 C18H19N+ 1 249.1512 1.13
250.1589 C18H20N+ 1 250.159 -0.51
252.1013 C16H14NO2+ 1 252.1019 -2.36
253.1101 C16H15NO2+ 1 253.1097 1.52
253.1698 C17H21N2+ 1 253.1699 -0.47
254.1171 C16H16NO2+ 1 254.1176 -1.66
260.1437 C19H18N+ 1 260.1434 1.35
262.1223 C18H16NO+ 1 262.1226 -1.4
265.1098 C17H15NO2+ 1 265.1097 0.35
266.1174 C17H16NO2+ 1 266.1176 -0.5
266.1532 C18H20NO+ 1 266.1539 -2.72
267.1255 C17H17NO2+ 1 267.1254 0.48
267.1859 C18H23N2+ 1 267.1856 1.22
268.133 C17H18NO2+ 1 268.1332 -0.82
274.1238 C19H16NO+ 1 274.1226 4.23
276.127 C18H16N2O+ 1 276.1257 4.67
277.1697 C19H21N2+ 1 277.1699 -0.93
278.1778 C19H22N2+ 1 278.1778 0.02
279.1246 C18H17NO2+ 1 279.1254 -2.82
280.133 C18H18NO2+ 1 280.1332 -0.89
282.1489 C18H20NO2+ 1 282.1489 0.11
291.1251 C19H17NO2+ 1 291.1254 -1.13
292.1332 C19H18NO2+ 1 292.1332 0.08
293.1411 C19H19NO2+ 1 293.141 0.14
294.1487 C19H20NO2+ 1 294.1489 -0.53
295.1803 C19H23N2O+ 1 295.1805 -0.59
305.1645 C20H21N2O+ 1 305.1648 -1.1
306.1488 C20H20NO2+ 1 306.1489 -0.12
307.1432 C19H19N2O2+ 1 307.1441 -2.83
308.163 C20H22NO2+ 1 308.1645 -4.76
310.1798 C20H24NO2+ 1 310.1802 -1.07
320.1638 C21H22NO2+ 1 320.1645 -2.2
326.174 C20H24NO3+ 1 326.1751 -3.3
337.1907 C21H25N2O2+ 1 337.1911 -0.99
355.2012 C21H27N2O3+ 1 355.2016 -1.08
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
55.0542 1014 1
70.065 7108.6 11
84.0807 2475.7 3
93.0702 1522 2
98.0964 2237.9 3
107.0855 1864.3 2
110.0964 7104.8 11
112.112 5115.3 8
122.0962 1454.1 2
123.0802 2847.9 4
124.1119 6232.2 10
130.0649 3215.6 5
134.0963 1363 2
138.1274 1355.6 2
144.0806 119044.7 191
150.0913 1483.7 2
151.0754 1672.5 2
152.1068 36213.3 58
154.0861 1743.6 2
156.0806 2983.2 4
158.0965 4791.8 7
162.0916 3621 5
165.0913 1671.9 2
170.0962 2250.9 3
180.1022 2008.6 3
182.0809 2848 4
182.0965 2117.8 3
194.1173 22474.5 36
196.096 1047.1 1
196.1122 1946.9 3
198.1274 1930.1 3
208.1119 2427.5 3
209.1201 3455.3 5
210.1277 2514.5 4
212.128 113004.1 181
216.1028 1949 3
221.1193 2763.8 4
222.1274 6681 10
224.1286 2361 3
224.1433 8024.7 12
234.1274 4980.6 8
235.1359 3203.1 5
236.1434 13204.4 21
239.0938 4461.6 7
240.1024 2904.6 4
246.1278 4422.5 7
248.1314 1652.8 2
248.1432 5234.7 8
249.1384 1567.4 2
249.1515 2615.6 4
250.1589 10431.9 16
252.1013 3300.8 5
253.1101 3218.8 5
253.1698 10062.3 16
254.1171 2368.7 3
260.1437 1852.6 2
262.1223 1429.2 2
265.1098 4343.7 6
266.1174 6005.7 9
266.1532 3381.6 5
267.1255 12056.7 19
267.1859 1971.1 3
268.133 51684.3 83
274.1238 1548 2
276.127 1838.3 2
277.1697 15699.8 25
278.1778 4802.3 7
279.1246 5102.8 8
280.133 113619.5 182
282.1489 9321.6 14
291.1251 3653 5
292.1332 4436.6 7
293.1411 3757.8 6
294.1487 132893 213
295.1803 46286.2 74
305.1645 4156.7 6
306.1488 8256.9 13
307.1432 5630.1 9
308.163 101712.6 163
310.1798 17270.4 27
320.1638 7053.3 11
326.174 5743.9 9
337.1907 621163.4 999
355.2012 179393.6 288
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