ACCESSION: MSBNK-NaToxAq-NA002944
RECORD_TITLE: Vincamin; LC-ESI-ITFT; MS2; CE: 35%; 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 35% (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-0019000000-45010128b8ca37a920bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.0961 C7H12N+ 1 110.0964 -3.01
124.1116 C8H14N+ 1 124.1121 -3.85
144.0807 C10H10N+ 1 144.0808 -0.68
152.107 C9H14NO+ 1 152.107 -0.06
194.1175 C11H16NO2+ 1 194.1176 -0.06
212.128 C11H18NO3+ 1 212.1281 -0.72
221.1193 C16H15N+ 1 221.1199 -2.58
224.1284 C12H18NO3+ 1 224.1281 1.39
224.1433 C16H18N+ 1 224.1434 -0.3
236.1437 C17H18N+ 1 236.1434 1.45
240.1015 C15H14NO2+ 1 240.1019 -1.66
246.1268 C18H16N+ 1 246.1277 -3.96
250.1593 C18H20N+ 1 250.159 1.14
253.1706 C17H21N2+ 1 253.1699 2.61
267.1253 C17H17NO2+ 1 267.1254 -0.32
268.1331 C17H18NO2+ 1 268.1332 -0.37
277.17 C19H21N2+ 1 277.1699 0.28
280.133 C18H18NO2+ 1 280.1332 -0.89
282.1493 C18H20NO2+ 1 282.1489 1.73
294.1487 C19H20NO2+ 1 294.1489 -0.53
295.1803 C19H23N2O+ 1 295.1805 -0.59
305.1656 C20H21N2O+ 1 305.1648 2.4
306.1482 C20H20NO2+ 1 306.1489 -2.11
308.1632 C20H22NO2+ 1 308.1645 -4.26
310.1799 C20H24NO2+ 1 310.1802 -0.77
320.1637 C21H22NO2+ 1 320.1645 -2.49
325.1917 C20H25N2O2+ 1 325.1911 2.06
326.1745 C20H24NO3+ 1 326.1751 -1.62
337.1908 C21H25N2O2+ 1 337.1911 -0.72
355.2013 C21H27N2O3+ 1 355.2016 -0.82
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
110.0961 1870 2
124.1116 1337.1 1
144.0807 30180.6 37
152.107 4745.2 5
194.1175 9619.2 12
212.128 47717.9 59
221.1193 931 1
224.1284 1564.9 1
224.1433 1639.6 2
236.1437 3491.9 4
240.1015 1222.8 1
246.1268 1102.2 1
250.1593 4276.7 5
253.1706 2252.2 2
267.1253 2795.6 3
268.1331 17742.5 22
277.17 4381.6 5
280.133 28109.2 35
282.1493 2546.7 3
294.1487 38446.9 48
295.1803 31649.6 39
305.1656 3170.4 3
306.1482 4609.2 5
308.1632 48507 60
310.1799 16789.5 21
320.1637 1628.2 2
325.1917 1552.6 1
326.1745 5132.7 6
337.1908 795550.8 999
355.2013 720047.5 904
//
