ACCESSION: MSBNK-LCSB-LU071605
RECORD_TITLE: SR271425; LC-ESI-QFT; MS2; CE: 75; 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 7418
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 16591180.75
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: splash10-0uk9-7950000000-c474f7e9267747becb49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.06
58.0652 C3H8N+ 1 58.0651 0.74
70.0651 C4H8N+ 1 70.0651 -0.31
72.0808 C4H10N+ 1 72.0808 -0.35
74.0964 C4H12N+ 1 74.0964 0
85.0886 C5H11N+ 1 85.0886 0.04
86.0965 C5H12N+ 1 86.0964 0.6
98.0965 C6H12N+ 2 98.0964 0.51
100.1121 C6H14N+ 2 100.1121 -0.13
117.0574 C8H7N+ 3 117.0573 1.06
165.0699 C13H9+ 2 165.0699 -0.06
180.0805 C13H10N+ 4 180.0808 -1.76
184.0342 C12H8S+ 1 184.0341 0.31
191.0728 C14H9N+ 4 191.073 -0.59
192.0809 C14H10N+ 4 192.0808 0.55
193.0888 C14H11N+ 4 193.0886 1.05
197.0419 C13H9S+ 1 197.0419 -0.29
198.0497 C13H10S+ 1 198.0498 -0.5
204.0808 C15H10N+ 4 204.0808 0.13
207.0677 C14H9NO+ 2 207.0679 -0.86
208.0345 C14H8S+ 1 208.0341 1.97
208.0757 C14H10NO+ 2 208.0757 0.05
209.0835 C14H11NO+ 2 209.0835 0.15
210.0371 C13H8NS+ 2 210.0372 -0.6
211.0451 C13H9NS+ 2 211.045 0.59
212.029 C13H8OS+ 2 212.029 -0.22
212.0529 C13H10NS+ 2 212.0528 0.33
213.061 C13H11NS+ 2 213.0607 1.36
219.0683 C15H9NO+ 3 219.0679 2.14
220.0759 C15H10NO+ 3 220.0757 0.77
223.0451 C14H9NS+ 2 223.045 0.53
224.0529 C14H10NS+ 2 224.0528 0.42
225.0607 C14H11NS+ 2 225.0607 0.31
226.045 C14H10OS+ 2 226.0447 1.17
227.0398 C13H9NOS+ 2 227.0399 -0.75
227.0525 C14H11OS+ 3 227.0525 -0.09
235.045 C15H9NS+ 3 235.045 0.08
236.0289 C15H8OS+ 3 236.029 -0.64
236.0529 C15H10NS+ 3 236.0528 0.11
237.0605 C15H11NS+ 3 237.0607 -0.83
237.0784 C15H11NO2+ 2 237.0784 -0.05
238.0323 C14H8NOS+ 2 238.0321 0.83
239.0396 C14H9NOS+ 2 239.0399 -1.25
239.052 C15H11OS+ 4 239.0525 -2.22
240.0244 C14H8O2S+ 2 240.024 1.66
240.0477 C14H10NOS+ 2 240.0478 -0.27
241.0554 C14H11NOS+ 2 241.0556 -0.75
247.1002 C17H13NO+ 3 247.0992 4.21
248.0528 C16H10NS+ 3 248.0528 0
249.0791 C16H11NO2+ 2 249.0784 2.79
251.0395 C15H9NOS+ 3 251.0399 -1.79
251.0641 C15H11N2S+ 3 251.0637 1.53
252.0478 C15H10NOS+ 2 252.0478 0.12
253.0557 C15H11NOS+ 2 253.0556 0.26
254.0634 C15H12NOS+ 2 254.0634 0.04
255.0471 C15H11O2S+ 3 255.0474 -1.23
263.04 C16H9NOS+ 2 263.0399 0.1
264.0481 C16H10NOS+ 2 264.0478 1.45
264.102 C17H14NO2+ 2 264.1019 0.5
266.0637 C16H12NOS+ 2 266.0634 1.02
267.0343 C15H9NO2S+ 2 267.0349 -2.19
268.0425 C15H10NO2S+ 2 268.0427 -0.51
268.0787 C16H14NOS+ 3 268.0791 -1.34
269.0499 C15H11NO2S+ 2 269.0505 -2.14
278.0634 C17H12NOS+ 3 278.0634 0.09
279.0717 C17H13NOS+ 2 279.0712 1.59
280.0426 C16H10NO2S+ 2 280.0427 -0.39
280.0665 C16H12N2OS+ 2 280.0665 -0.08
281.0506 C16H11NO2S+ 2 281.0505 0.23
282.058 C16H12NO2S+ 2 282.0583 -1.32
284.0739 C16H14NO2S+ 2 284.074 -0.42
294.0586 C17H12NO2S+ 2 294.0583 0.79
296.0741 C17H14NO2S+ 2 296.074 0.5
323.0855 C18H15N2O2S+ 2 323.0849 1.91
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
56.0494 13456.6 3
58.0652 5972.5 1
70.0651 98066.8 23
72.0808 3503121.2 824
74.0964 12198.2 2
85.0886 13677.3 3
86.0965 34454.6 8
98.0965 22018.6 5
100.1121 4246949.5 999
117.0574 4990.3 1
165.0699 6217.6 1
180.0805 13262.3 3
184.0342 25937.8 6
191.0728 33701.8 7
192.0809 25449.2 5
193.0888 7974.3 1
197.0419 8872.8 2
198.0497 11400.5 2
204.0808 5964.7 1
207.0677 5364.9 1
208.0345 4366.1 1
208.0757 27571.9 6
209.0835 58140.2 13
210.0371 13786.7 3
211.0451 12078.5 2
212.029 10942.5 2
212.0529 13924.4 3
213.061 6699.2 1
219.0683 26242.6 6
220.0759 31486.6 7
223.0451 37368.3 8
224.0529 149909.9 35
225.0607 147138.8 34
226.045 5855.4 1
227.0398 9136.5 2
227.0525 10199.9 2
235.045 36118.6 8
236.0289 8841.8 2
236.0529 74761.7 17
237.0605 7399.9 1
237.0784 10822.6 2
238.0323 16127.3 3
239.0396 10025.6 2
239.052 4812.3 1
240.0244 4493 1
240.0477 34262.5 8
241.0554 57660.8 13
247.1002 4581.7 1
248.0528 14626.2 3
249.0791 8313.6 1
251.0395 4478.4 1
251.0641 8301.6 1
252.0478 234481.5 55
253.0557 1042548.8 245
254.0634 26897 6
255.0471 5065.4 1
263.04 9701.9 2
264.0481 34782 8
264.102 25819.3 6
266.0637 10550 2
267.0343 6483.8 1
268.0425 21552.2 5
268.0787 6622.8 1
269.0499 17875 4
278.0634 37370 8
279.0717 25021.3 5
280.0426 41118.7 9
280.0665 71562.8 16
281.0506 132965.6 31
282.058 26289.1 6
284.0739 12777.2 3
294.0586 10957 2
296.0741 132650.8 31
323.0855 8336.8 1
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