ACCESSION: MSBNK-UoB-XB000205
RECORD_TITLE: KU60648_BTP_M14; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.21
AUTHORS: Tara J. Bowen, University of Birmingham
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 Probable structure via diagnostic evidence (Level 2b)
COMMENT: INTERNAL_ID 26570

CH$NAME: KU60648_BTP_M14
CH$NAME: N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₃₁H₃₀N₄O₄S
CH$EXACT_MASS: 554.1988
CH$SMILES: O=C1C=C(OC2=C1C=CC=C2C3=C4SC5=CC=CC=C5C4=C(C=C3)N([H])C(CN6CCNCC6)=O)N7CCOCC7
CH$IUPAC: InChI=1S/C31H30N4O4S/c36-25-18-28(35-14-16-38-17-15-35)39-30-20(5-3-6-22(25)30)21-8-9-24(33-27(37)19-34-12-10-32-11-13-34)29-23-4-1-2-7-26(23)40-31(21)29/h1-9,18,32H,10-17,19H2,(H,33,37)
CH$LINK: PUBCHEM CID:71817378
CH$LINK: INCHIKEY BTMHRDSTPWZKMJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30818636

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 0.082 min

MS$FOCUSED_ION: BASE_PEAK 555.206
MS$FOCUSED_ION: PRECURSOR_M/Z 555.2061
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 3.4.0

PK$SPLASH: splash10-0a4i-4090860000-8e74e7d154137de9d5da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.53
  70.0651 C4H8N+ 1 70.0651 0.28
  84.0682 C4H8N2+ 1 84.0682 0
  89.0597 C4H9O2+ 1 89.0597 0.19
  99.0917 C5H11N2+ 1 99.0917 0.51
  112.0758 C6H10NO+ 1 112.0757 0.7
  112.0762 C6H10NO+ 2 112.0757 4.17
  133.0854 C6H13O3+ 1 133.0859 -4.19
  133.086 C6H13O3+ 1 133.0859 0.85
  179.0405 C9H9NOS+ 1 179.0399 3.36
  245.0411 C17H9S+ 1 245.0419 -3.37
  245.042 C17H9S+ 2 245.0419 0.05
  258.0494 C18H10S+ 1 258.0498 -1.29
  260.0519 C17H10NS+ 1 260.0528 -3.64
  260.0526 C17H10NS+ 1 260.0528 -1.05
  260.0534 C17H10NS+ 2 260.0528 2.06
  261.0579 C14H13O3S+ 3 261.058 -0.32
  262.0679 C17H12NS+ 1 262.0685 -2.17
  262.0685 C17H12NS+ 2 262.0685 -0.01
  272.0509 C15H12O3S+ 1 272.0502 2.6
  272.0518 C18H10NS+ 1 272.0528 -3.67
  272.0526 C18H10NS+ 1 272.0528 -0.97
  272.0531 C18H10NS+ 2 272.0528 1.04
  273.0601 C18H11NS+ 1 273.0607 -2.25
  273.0607 C18H11NS+ 2 273.0607 -0.02
  274.0391 C19H4N3+ 1 274.04 -3.24
  274.0413 C21H6O+ 2 274.0413 0.1
  274.0434 C16H8N3S+ 2 274.0433 0.05
  274.0668 C15H14O3S+ 1 274.0658 3.74
  274.0679 C18H12NS+ 1 274.0685 -2.31
  274.0687 C18H12NS+ 2 274.0685 0.81
  274.0701 C12H10N4O4+ 1 274.0697 1.7
  371.085 C22H15N2O2S+ 2 371.0849 0.42
  371.0865 C30H11+ 2 371.0855 2.57
  428.1159 C28H16N2O3+ 1 428.1155 0.82
  428.1197 C25H20N2O3S+ 3 428.1189 1.82
  429.1265 C25H21N2O3S+ 2 429.1267 -0.51
  430.1296 C28H18N2O3+ 1 430.1312 -3.61
  430.1309 C28H18N2O3+ 1 430.1312 -0.77
  439.1109 C26H19N2O3S+ 1 439.1111 -0.33
  441.1242 C29H17N2O3+ 1 441.1234 1.98
  441.1267 C26H21N2O3S+ 1 441.1267 -0.06
  441.1289 C26H21N2O3S+ 3 441.1267 4.82
  442.1299 C29H18N2O3+ 1 442.1312 -2.88
  442.1316 C29H18N2O3+ 1 442.1312 0.84
  455.1039 C26H19N2O4S+ 2 455.106 -4.65
  455.1052 C26H19N2O4S+ 1 455.106 -1.8
  455.1072 C26H19N2O4S+ 2 455.106 2.53
  555.2063 C31H31N4O4S+ 1 555.2061 0.49
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  56.0495 242903.7 139
  70.0651 319181 183
  84.0682 94240.5 54
  89.0597 12035.8 6
  99.0917 466996.9 267
  112.0758 94228.6 54
  112.0762 25353.1 14
  133.0854 8233.2 4
  133.086 9139.2 5
  179.0405 6699.3 3
  245.0411 85512.4 49
  245.042 20839.2 11
  258.0494 77550.2 44
  260.0519 193818.4 111
  260.0526 80704.2 46
  260.0534 29650.2 17
  261.0579 66349.9 38
  262.0679 156441.9 89
  262.0685 138091.6 79
  272.0509 140696.9 80
  272.0518 172719.1 99
  272.0526 101326.8 58
  272.0531 109654 62
  273.0601 185229 106
  273.0607 79131.2 45
  274.0391 34898.5 20
  274.0413 140311.1 80
  274.0434 92764.9 53
  274.0668 84908.4 48
  274.0679 90810.5 52
  274.0687 100001.6 57
  274.0701 69379.9 39
  371.085 21841.9 12
  371.0865 73780.2 42
  428.1159 36277.8 20
  428.1197 52877 30
  429.1265 510632.6 293
  430.1296 179342.4 102
  430.1309 89173.1 51
  439.1109 67053.2 38
  441.1242 32784.7 18
  441.1267 383860.8 220
  441.1289 165892.2 95
  442.1299 116986.1 67
  442.1316 159384.6 91
  455.1039 41536.8 23
  455.1052 114337.5 65
  455.1072 62352.3 35
  555.2063 1740836 999
//