ACCESSION: MSBNK-UoB-XB000200
RECORD_TITLE: KU60648; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2022.11.08
AUTHORS: Tara J. Bowen, University of Birmingham, UK
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Reference standard
COMMENT: INTERNAL_ID 1298
CH$NAME: KU60648
CH$NAME: 2-(4-ethylpiperazin-1-yl)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CH$COMPOUND_CLASS: Non-Natural Product; Pharmaceutical drug
CH$FORMULA: C33H34N4O4S
CH$EXACT_MASS: 582.2301
CH$SMILES: CCN1CCN(CC1)CC(Nc(ccc2c(ccc3)c4c3c(=O)cc(N5CCOCC5)o4)c6c2sc7c6cccc7)=O
CH$IUPAC: InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)
CH$LINK: CAS
881375-00-4
CH$LINK: CHEBI
94302
CH$LINK: PUBCHEM
CID:11964036
CH$LINK: INCHIKEY
AATCBLYHOUOCTO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10138130
AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100 (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.078 min
MS$FOCUSED_ION: BASE_PEAK 583.2377
MS$FOCUSED_ION: PRECURSOR_M/Z 583.2374
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.8.0
PK$SPLASH: splash10-001i-9200150000-01399753a3c99365503b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.84
70.065 C4H8N+ 1 70.0651 -1.31
84.0807 C5H10N+ 1 84.0808 -1.46
97.076 C5H9N2+ 1 97.076 -0.21
98.0839 C5H10N2+ 1 98.0838 0.39
112.0997 C6H12N2+ 2 112.0995 2.18
127.123 C7H15N2+ 1 127.123 0.07
262.069 C17H12NS+ 2 262.0685 1.94
273.0617 C12H9N4O4+ 2 273.0618 -0.37
429.1254 C31H15N3+ 4 429.126 -1.53
441.125 C32H15N3+ 3 441.126 -2.36
442.1297 C29H18N2O3+ 1 442.1312 -3.43
583.237 C33H35N4O4S+ 1 583.2374 -0.66
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
56.0496 4560845.4 91
70.065 34832514 699
84.0807 34716226 697
97.076 2663776.8 53
98.0839 7939220.2 159
112.0997 3401460.1 68
127.123 20143663.5 404
262.069 2488166.2 49
273.0617 2896783.7 58
429.1254 8610261.8 172
441.125 5175173.9 103
442.1297 2711647.6 54
583.237 49728842 999
//
