ACCESSION: MSBNK-LCSB-LU016802
RECORD_TITLE: Vincamine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 168
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6629
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6627
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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@@]12CCCN3CCC4=C([C@H]13)N(C1=C4C=CC=C1)[C@](O)(C2)C(=O)OC
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$LINK: CHEMSPIDER
14635
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.617 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 355.2016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19938448.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-052r-0019000000-12301c5a2c1f0e3bb926
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.85
84.0808 C5H10N+ 1 84.0808 -0.13
110.0965 C7H12N+ 1 110.0964 0.5
112.112 C7H14N+ 1 112.1121 -0.66
124.1122 C8H14N+ 1 124.1121 1.32
144.0807 C10H10N+ 1 144.0808 -0.29
152.107 C9H14NO+ 1 152.107 0.05
156.0808 C11H10N+ 1 156.0808 -0.13
158.0965 C11H12N+ 1 158.0964 0.39
180.102 C10H14NO2+ 1 180.1019 0.5
185.1073 C12H13N2+ 2 185.1073 -0.25
194.1176 C11H16NO2+ 1 194.1176 0.42
212.128 C11H18NO3+ 2 212.1281 -0.36
222.128 C16H16N+ 2 222.1277 1.21
224.1434 C16H18N+ 2 224.1434 0.23
236.1434 C17H18N+ 2 236.1434 -0.1
239.0946 C15H13NO2+ 1 239.0941 2.15
246.128 C18H16N+ 2 246.1277 1.04
248.1435 C18H18N+ 2 248.1434 0.39
250.1589 C18H20N+ 2 250.159 -0.67
252.1035 C16H14NO2+ 1 252.1019 6.22
253.1698 C17H21N2+ 2 253.1699 -0.53
254.1177 C16H16NO2+ 1 254.1176 0.69
264.1029 C17H14NO2+ 1 264.1019 3.67
266.117 C17H16NO2+ 1 266.1176 -2.17
266.154 C18H20NO+ 1 266.1539 0.32
267.1257 C17H17NO2+ 1 267.1254 1.34
268.1331 C17H18NO2+ 1 268.1332 -0.41
274.1231 C19H16NO+ 1 274.1226 1.66
277.1697 C19H21N2+ 2 277.1699 -0.69
278.1778 C19H22N2+ 2 278.1778 0.15
279.1258 C18H17NO2+ 1 279.1254 1.36
280.1331 C18H18NO2+ 1 280.1332 -0.42
282.1489 C18H20NO2+ 1 282.1489 0.16
292.1337 C19H18NO2+ 1 292.1332 1.66
294.1488 C19H20NO2+ 1 294.1489 -0.19
295.1804 C19H23N2O+ 1 295.1805 -0.14
305.1649 C20H21N2O+ 1 305.1648 0.21
306.1489 C20H20NO2+ 1 306.1489 0.19
307.1438 C19H19N2O2+ 1 307.1441 -0.93
308.1656 C20H22NO2+ 1 308.1645 3.69
309.16 C19H21N2O2+ 1 309.1598 0.88
310.1802 C20H24NO2+ 1 310.1802 0.25
320.1652 C21H22NO2+ 1 320.1645 2.09
324.1601 C20H22NO3+ 1 324.1594 2.15
325.1917 C20H25N2O2+ 1 325.1911 1.99
326.1762 C20H24NO3+ 1 326.1751 3.38
337.1909 C21H25N2O2+ 1 337.1911 -0.46
338.1748 C21H24NO3+ 1 338.1751 -0.65
355.2014 C21H27N2O3+ 1 355.2016 -0.54
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
70.0651 42340.5 4
84.0808 17467.1 1
110.0965 19165.9 2
112.112 19767.2 2
124.1122 13351.3 1
144.0807 351927.5 37
152.107 51569.6 5
156.0808 10044.8 1
158.0965 11387.8 1
180.102 16227.9 1
185.1073 9809.2 1
194.1176 85423.8 9
212.128 486550 51
222.128 18484.7 1
224.1434 16237.6 1
236.1434 35219.5 3
239.0946 10420.7 1
246.128 20291.3 2
248.1435 11071.1 1
250.1589 64446.9 6
252.1035 10042.5 1
253.1698 38631.4 4
254.1177 10998.6 1
264.1029 9511.4 1
266.117 19731.6 2
266.154 13784.4 1
267.1257 27293.2 2
268.1331 187726.1 19
274.1231 13078.1 1
277.1697 75807.1 8
278.1778 25119.5 2
279.1258 9772.7 1
280.1331 407375.1 43
282.1489 43617.7 4
292.1337 9791.9 1
294.1488 569711.3 60
295.1804 350055.3 37
305.1649 49305 5
306.1489 67371.6 7
307.1438 17031.7 1
308.1656 643962.9 68
309.16 28501.8 3
310.1802 207114.8 21
320.1652 32037.3 3
324.1601 20307.7 2
325.1917 20449 2
326.1762 56827.6 6
337.1909 9422233 999
338.1748 42875.1 4
355.2014 8237725 873
//