ACCESSION: MSBNK-LCSB-LU071606
RECORD_TITLE: SR271425; LC-ESI-QFT; MS2; CE: 90; 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 7383
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7381
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16896719.25
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: splash10-0fk9-8790000000-97e6fa6a85f5d0a2310f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.72
58.0652 C3H8N+ 1 58.0651 0.8
70.0651 C4H8N+ 1 70.0651 -0.64
72.0808 C4H10N+ 1 72.0808 -0.35
74.0964 C4H12N+ 1 74.0964 -0.82
85.0886 C5H11N+ 1 85.0886 0.22
86.0964 C5H12N+ 1 86.0964 -0.73
98.0965 C6H12N+ 2 98.0964 1.21
100.1121 C6H14N+ 2 100.1121 -0.13
117.0574 C8H7N+ 3 117.0573 1.06
165.0701 C13H9+ 2 165.0699 1.32
180.0807 C13H10N+ 4 180.0808 -0.15
181.0887 C13H11N+ 3 181.0886 0.62
184.0342 C12H8S+ 1 184.0341 0.48
191.073 C14H9N+ 4 191.073 0.45
192.0808 C14H10N+ 4 192.0808 0.24
193.0887 C14H11N+ 4 193.0886 0.57
196.0337 C13H8S+ 1 196.0341 -2.11
197.0419 C13H9S+ 1 197.0419 -0.14
198.0499 C13H10S+ 1 198.0498 0.43
204.0808 C15H10N+ 4 204.0808 -0.1
207.0681 C14H9NO+ 2 207.0679 0.91
208.0341 C14H8S+ 1 208.0341 -0.01
208.0759 C14H10NO+ 2 208.0757 0.78
209.0836 C14H11NO+ 2 209.0835 0.51
210.0372 C13H8NS+ 2 210.0372 0.2
211.0213 C13H7OS+ 2 211.0212 0.26
211.0449 C13H9NS+ 2 211.045 -0.71
212.0291 C13H8OS+ 2 212.029 0.14
212.0529 C13H10NS+ 2 212.0528 0.18
213.0367 C13H9OS+ 2 213.0369 -0.62
213.0608 C13H11NS+ 2 213.0607 0.5
219.0679 C15H9NO+ 2 219.0679 -0.02
220.0758 C15H10NO+ 3 220.0757 0.7
222.0372 C14H8NS+ 2 222.0372 0.09
223.0451 C14H9NS+ 2 223.045 0.39
224.0529 C14H10NS+ 2 224.0528 0.21
225.0607 C14H11NS+ 2 225.0607 0.03
226.0446 C14H10OS+ 3 226.0447 -0.25
227.0402 C13H9NOS+ 1 227.0399 1.2
232.0759 C16H10NO+ 3 232.0757 0.77
235.045 C15H9NS+ 3 235.045 0.02
235.0602 C15H9NO2+ 2 235.0628 -10.81
235.0632 C15H9NO2+ 2 235.0628 1.98
236.0294 C15H8OS+ 2 236.029 1.68
236.0529 C15H10NS+ 3 236.0528 0.24
237.0607 C15H11NS+ 3 237.0607 0.07
237.0784 C15H11NO2+ 2 237.0784 -0.05
238.0323 C14H8NOS+ 2 238.0321 0.77
239.0404 C14H9NOS+ 1 239.0399 1.81
240.0478 C14H10NOS+ 2 240.0478 0.17
241.0555 C14H11NOS+ 2 241.0556 -0.56
247.0996 C17H13NO+ 3 247.0992 1.74
248.0524 C16H10NS+ 4 248.0528 -1.6
249.0786 C16H11NO2+ 2 249.0784 0.65
251.0399 C15H9NOS+ 2 251.0399 0.04
251.0638 C15H11N2S+ 3 251.0637 0.38
252.0478 C15H10NOS+ 2 252.0478 0.24
253.0556 C15H11NOS+ 2 253.0556 0.14
254.0632 C15H12NOS+ 3 254.0634 -0.98
263.0397 C16H9NOS+ 3 263.0399 -1.06
264.0478 C16H10NOS+ 2 264.0478 0.18
264.1024 C17H14NO2+ 2 264.1019 1.89
265.0571 C16H11NOS+ 2 265.0556 5.67
266.0633 C16H12NOS+ 3 266.0634 -0.24
267.0348 C15H9NO2S+ 2 267.0349 -0.36
268.0428 C15H10NO2S+ 2 268.0427 0.4
269.0499 C15H11NO2S+ 2 269.0505 -2.14
270.0579 C15H12NO2S+ 2 270.0583 -1.6
278.0631 C17H12NOS+ 3 278.0634 -1.01
280.0425 C16H10NO2S+ 2 280.0427 -0.71
280.0662 C16H12N2OS+ 2 280.0665 -1.06
281.0506 C16H11NO2S+ 2 281.0505 0.45
282.0585 C16H12NO2S+ 2 282.0583 0.63
294.0583 C17H12NO2S+ 2 294.0583 -0.25
296.0737 C17H14NO2S+ 2 296.074 -0.94
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
56.0494 24588.4 9
58.0652 5043.7 1
70.0651 106398.2 41
72.0808 2576963 999
74.0964 12151.3 4
85.0886 16525.2 6
86.0964 19719.5 7
98.0965 10269.9 3
100.1121 1739134 674
117.0574 9283.1 3
165.0701 46391.7 17
180.0807 57761.7 22
181.0887 14255.8 5
184.0342 65182.8 25
191.073 216919.5 84
192.0808 92637.7 35
193.0887 19465 7
196.0337 5969.3 2
197.0419 59961.6 23
198.0499 37154.1 14
204.0808 35079.1 13
207.0681 15686.1 6
208.0341 22572.5 8
208.0759 70990.5 27
209.0836 80168.1 31
210.0372 47400.3 18
211.0213 6179.9 2
211.0449 28461.1 11
212.0291 9624.3 3
212.0529 41330.2 16
213.0367 10106.5 3
213.0608 10568 4
219.0679 96984.7 37
220.0758 52773.6 20
222.0372 11922 4
223.0451 122972.5 47
224.0529 439162.7 170
225.0607 192757.3 74
226.0446 9191 3
227.0402 20927.4 8
232.0759 10361.3 4
235.045 50860.6 19
235.0602 3220.5 1
235.0632 2789.3 1
236.0294 9221.9 3
236.0529 173210.5 67
237.0607 4807.2 1
237.0784 7817.7 3
238.0323 15027.5 5
239.0404 29902.7 11
240.0478 61661.1 23
241.0555 35403.3 13
247.0996 4113.8 1
248.0524 8883.9 3
249.0786 11689.6 4
251.0399 6162.6 2
251.0638 15771.4 6
252.0478 337719.1 130
253.0556 475966.2 184
254.0632 14429.2 5
263.0397 13182.6 5
264.0478 18658.7 7
264.1024 8020 3
265.0571 4413.6 1
266.0633 7421.4 2
267.0348 7631.4 2
268.0428 18755.7 7
269.0499 3918.7 1
270.0579 6059.9 2
278.0631 18722.1 7
280.0425 22115.9 8
280.0662 19333.8 7
281.0506 16865.2 6
282.0585 8062.5 3
294.0583 7978.9 3
296.0737 8842.6 3
//
