ACCESSION: MSBNK-NaToxAq-NA002945
RECORD_TITLE: Vincamin; LC-ESI-ITFT; MS2; CE: 40%; 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 40% (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: splash10-052r-0029000000-bc832056213fe14d8bce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.2
98.0965 C6H12N+ 1 98.0964 0.77
110.0964 C7H12N+ 1 110.0964 -0.24
112.1119 C7H14N+ 1 112.1121 -1.65
124.1122 C8H14N+ 1 124.1121 0.7
144.0807 C10H10N+ 1 144.0808 -0.36
152.1069 C9H14NO+ 1 152.107 -0.36
158.0963 C11H12N+ 1 158.0964 -0.65
162.0915 C10H12NO+ 1 162.0913 1.28
165.0911 C10H13O2+ 1 165.091 0.74
180.1021 C10H14NO2+ 1 180.1019 1.11
194.1175 C11H16NO2+ 1 194.1176 -0.22
209.1191 C15H15N+ 1 209.1199 -4
210.1277 C15H16N+ 1 210.1277 -0.35
212.1281 C11H18NO3+ 1 212.1281 -0.29
222.1282 C16H16N+ 1 222.1277 2.24
224.1281 C12H18NO3+ 1 224.1281 -0.04
224.143 C16H18N+ 1 224.1434 -1.46
236.1434 C17H18N+ 1 236.1434 0.03
239.094 C15H13NO2+ 1 239.0941 -0.21
240.1021 C15H14NO2+ 1 240.1019 0.82
246.1276 C18H16N+ 1 246.1277 -0.55
248.1425 C18H18N+ 1 248.1434 -3.48
249.1524 C18H19N+ 1 249.1512 4.93
250.1587 C18H20N+ 1 250.159 -1.24
252.102 C16H14NO2+ 1 252.1019 0.18
253.1701 C17H21N2+ 1 253.1699 0.5
254.1177 C16H16NO2+ 1 254.1176 0.56
258.1135 C15H16NO3+ 1 258.1125 4.17
260.143 C19H18N+ 1 260.1434 -1.35
262.1223 C18H16NO+ 1 262.1226 -1.17
266.1168 C17H16NO2+ 1 266.1176 -2.8
267.1254 C17H17NO2+ 1 267.1254 0.02
268.1332 C17H18NO2+ 1 268.1332 0.09
274.1228 C19H16NO+ 1 274.1226 0.67
277.1699 C19H21N2+ 1 277.1699 0.06
278.1546 C19H20NO+ 1 278.1539 2.23
279.1256 C18H17NO2+ 1 279.1254 0.79
280.1331 C18H18NO2+ 1 280.1332 -0.35
282.1489 C18H20NO2+ 1 282.1489 0.32
293.1398 C19H19NO2+ 1 293.141 -4.13
294.1489 C19H20NO2+ 1 294.1489 0.1
295.1805 C19H23N2O+ 1 295.1805 -0.07
305.1646 C20H21N2O+ 1 305.1648 -0.8
306.1488 C20H20NO2+ 1 306.1489 -0.02
307.1442 C19H19N2O2+ 1 307.1441 0.35
308.1633 C20H22NO2+ 1 308.1645 -3.86
310.1801 C20H24NO2+ 1 310.1802 -0.08
320.164 C21H22NO2+ 1 320.1645 -1.44
324.1595 C20H22NO3+ 1 324.1594 0.24
326.1749 C20H24NO3+ 1 326.1751 -0.59
337.1909 C21H25N2O2+ 1 337.1911 -0.45
355.2014 C21H27N2O3+ 1 355.2016 -0.65
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
70.065 5140.4 6
98.0965 1234.1 1
110.0964 4059.3 4
112.1119 2882.6 3
124.1122 3343.4 4
144.0807 76240.8 93
152.1069 15929.7 19
158.0963 2704.2 3
162.0915 2862.6 3
165.0911 1369.4 1
180.1021 1571.2 1
194.1175 17512.4 21
209.1191 1698.4 2
210.1277 1512.6 1
212.1281 89880 110
222.1282 3097.8 3
224.1281 3343.8 4
224.143 4748.4 5
236.1434 5954 7
239.094 1920.6 2
240.1021 1667.7 2
246.1276 2875.7 3
248.1425 1183.9 1
249.1524 1514.4 1
250.1587 7668.1 9
252.102 2001.9 2
253.1701 7344 9
254.1177 1406.8 1
258.1135 1608.8 1
260.143 1007.6 1
262.1223 1211.8 1
266.1168 3176.1 3
267.1254 7405 9
268.1332 36362.4 44
274.1228 1279.6 1
277.1699 11681.9 14
278.1546 1186.4 1
279.1256 1261.5 1
280.1331 72099.7 88
282.1489 6182.7 7
293.1398 2247.3 2
294.1489 82418.2 101
295.1805 45187.9 55
305.1646 4776 5
306.1488 6923.2 8
307.1442 1680.4 2
308.1633 86216.4 105
310.1801 20932.8 25
320.164 4397.1 5
324.1595 2507.3 3
326.1749 8131.6 9
337.1909 813707.7 999
355.2014 398894.5 489
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