ACCESSION: MSBNK-LCSB-LU071604
RECORD_TITLE: SR271425; LC-ESI-QFT; MS2; CE: 60; 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 7419
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7417
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 16110696
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-3920000000-4c67f7d115b6c162c91f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.38
70.0651 C4H8N+ 1 70.0651 -0.53
72.0807 C4H10N+ 1 72.0808 -0.67
74.0963 C4H12N+ 1 74.0964 -1.95
85.0887 C5H11N+ 1 85.0886 1.02
86.0965 C5H12N+ 1 86.0964 0.51
98.0966 C6H12N+ 2 98.0964 1.28
100.112 C6H14N+ 2 100.1121 -0.67
212.0287 C13H8OS+ 3 212.029 -1.45
224.0528 C14H10NS+ 3 224.0528 -0.2
225.0606 C14H11NS+ 3 225.0607 -0.44
236.0531 C15H10NS+ 2 236.0528 1.14
241.0557 C14H11NOS+ 2 241.0556 0.39
252.0478 C15H10NOS+ 2 252.0478 0.06
252.1018 C16H14NO2+ 2 252.1019 -0.57
253.0555 C15H11NOS+ 2 253.0556 -0.22
254.0635 C15H12NOS+ 2 254.0634 0.16
255.0479 C15H11O2S+ 3 255.0474 1.7
264.0483 C16H10NOS+ 2 264.0478 2.03
264.1017 C17H14NO2+ 2 264.1019 -0.88
266.0637 C16H12NOS+ 2 266.0634 1.13
268.0795 C16H14NOS+ 2 268.0791 1.62
269.0504 C15H11NO2S+ 2 269.0505 -0.55
278.0633 C17H12NOS+ 3 278.0634 -0.35
279.0715 C17H13NOS+ 2 279.0712 0.82
280.0421 C16H10NO2S+ 2 280.0427 -2.02
280.0663 C16H12N2OS+ 2 280.0665 -0.73
281.0505 C16H11NO2S+ 2 281.0505 0.12
282.0582 C16H12NO2S+ 2 282.0583 -0.46
284.0739 C16H14NO2S+ 2 284.074 -0.2
296.074 C17H14NO2S+ 2 296.074 0.09
308.0613 C17H12N2O2S+ 3 308.0614 -0.43
323.0849 C18H15N2O2S+ 2 323.0849 0.21
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
56.0495 11981.3 1
70.0651 63648.5 7
72.0807 3246420.2 394
74.0963 14764.8 1
85.0887 13438.5 1
86.0965 34917.4 4
98.0966 16678.8 2
100.112 8217753.5 999
212.0287 10093.1 1
224.0528 12512.5 1
225.0606 22686.9 2
236.0531 15054.8 1
241.0557 16862.7 2
252.0478 33937.2 4
252.1018 19737.6 2
253.0555 574622.1 69
254.0635 22644.3 2
255.0479 17409.9 2
264.0483 19177.8 2
264.1017 15746.9 1
266.0637 15802.3 1
268.0795 14916.5 1
269.0504 24904.9 3
278.0633 67437.7 8
279.0715 49929.2 6
280.0421 24456.5 2
280.0663 64387.4 7
281.0505 305115.7 37
282.0582 11968.7 1
284.0739 65545.5 7
296.074 763445.7 92
308.0613 9978 1
323.0849 39193.5 4
//
