ACCESSION: MSBNK-LCSB-LU071603
RECORD_TITLE: SR271425; LC-ESI-QFT; MS2; CE: 45; 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 716
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7456
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7453
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SR271425
CH$NAME: Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)-
CH$NAME: N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-4-yl]methyl]formamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H27N3O3S
CH$EXACT_MASS: 413.1773
CH$SMILES: CCN(CC)CCNC1=C2C(=O)C3=C(SC2=C(CNC=O)C=C1)C=CC(OC)=C3
CH$IUPAC: InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)
CH$LINK: CAS
155990-20-8
CH$LINK: PUBCHEM
CID:9909677
CH$LINK: INCHIKEY
GWLFIMOOGVXSMZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8085329
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14.230 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 414.1846
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17253973
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: splash10-0udi-1910000000-02903e1da02db3d3a5fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.1
72.0807 C4H10N+ 1 72.0808 -1.2
74.0963 C4H12N+ 1 74.0964 -1.75
86.0964 C5H12N+ 1 86.0964 -0.11
98.0965 C6H12N+ 2 98.0964 1.05
100.1119 C6H14N+ 2 100.1121 -1.35
253.0554 C15H11NOS+ 2 253.0556 -0.88
268.0794 C16H14NOS+ 2 268.0791 1.28
278.0632 C17H12NOS+ 3 278.0634 -0.79
279.071 C17H13NOS+ 3 279.0712 -0.71
281.0503 C16H11NO2S+ 2 281.0505 -0.64
284.0737 C16H14NO2S+ 2 284.074 -0.96
296.0739 C17H14NO2S+ 2 296.074 -0.42
323.0846 C18H15N2O2S+ 2 323.0849 -0.92
341.0954 C18H17N2O3S+ 3 341.0954 -0.09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
70.0651 38700.8 2
72.0807 2161908.2 145
74.0963 15075.7 1
86.0964 47076.1 3
98.0965 15196.7 1
100.1119 14825088 999
253.0554 45331.4 3
268.0794 19048.3 1
278.0632 66861.4 4
279.071 39056.4 2
281.0503 102788.8 6
284.0737 89047.5 6
296.0739 1726627.1 116
323.0846 96233.6 6
341.0954 38230.7 2
//
