ACCESSION: MSBNK-UoB-XB000201
RECORD_TITLE: KU60648_BTP_M2; 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 22365

CH$NAME: KU60648_BTP_M2
CH$NAME: 8-(1-Amino-dibenzothiophen-4-yl)-2-morpholin-4-yl-chromen-4-one
CH$NAME: 8-(1-aminodibenzothiophen-4-yl)-2-morpholin-4-ylchromen-4-one
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₂₅H₂₀N₂O₃S
CH$EXACT_MASS: 428.1195
CH$SMILES: O=C1C=C(N2CCOCC2)OC3=C1C=CC=C3C4=C(SC5=CC=CC=C56)C6=C(N[H])C=C4
CH$IUPAC: InChI=1S/C25H20N2O3S/c26-19-9-8-16(25-23(19)18-4-1-2-7-21(18)31-25)15-5-3-6-17-20(28)14-22(30-24(15)17)27-10-12-29-13-11-27/h1-9,14H,10-13,26H2
CH$LINK: PUBCHEM CID:25172268
CH$LINK: INCHIKEY GPSOIIUVPZLZJB-UHFFFAOYSA-N

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 0.010 min

MS$FOCUSED_ION: BASE_PEAK 429.1267
MS$FOCUSED_ION: PRECURSOR_M/Z 429.1267
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$SPLASH: splash10-00b9-0090300000-a215daf64dd4a9326cc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.68
  67.0542 C5H7+ 1 67.0542 0.25
  68.0131 C3H2NO+ 1 68.0131 -0.46
  79.0541 C6H7+ 1 79.0542 -1.68
  91.0541 C7H7+ 1 91.0542 -0.96
  94.0287 C5H4NO+ 1 94.0287 -0.3
  95.0491 C6H7O+ 1 95.0491 -0.66
  112.0757 C6H10NO+ 1 112.0757 -0.29
  119.0856 C9H11+ 1 119.0855 0.31
  121.0648 C8H9O+ 1 121.0648 0.28
  137.0961 C9H13O+ 2 137.0961 -0.22
  164.0831 C10H12O2+ 1 164.0832 -0.41
  165.091 C10H13O2+ 1 165.091 0.11
  199.045 C12H9NS+ 1 199.045 -0.04
  202.078 C16H10+ 2 202.0777 1.29
  216.0812 C10H16O3S+ 2 216.0815 -1.32
  217.0879 C16H11N+ 1 217.0886 -3.44
  217.0885 C16H11N+ 2 217.0886 -0.39
  221.0413 C15H9S+ 1 221.0419 -2.97
  228.0799 C17H10N+ 1 228.0808 -4.03
  234.0497 C16H10S+ 1 234.0498 -0.1
  234.0503 C16H10S+ 1 234.0498 2.09
  235.0568 C16H11S+ 1 235.0576 -3.57
  240.0801 C18H10N+ 1 240.0808 -2.63
  245.0411 C17H9S+ 1 245.0419 -3.31
  245.0418 C17H9S+ 1 245.0419 -0.57
  246.0373 C16H8NS+ 1 246.0372 0.61
  246.0384 C16H8NS+ 1 246.0372 4.83
  258.0501 C18H10S+ 1 258.0498 1.13
  259.0444 C17H9NS+ 1 259.045 -2.58
  260.0519 C17H10NS+ 1 260.0528 -3.52
  260.0525 C17H10NS+ 1 260.0528 -1.52
  261.0576 C20H7N+ 2 261.0573 1.28
  261.058 C14H13O3S+ 2 261.058 -0.09
  262.0682 C17H12NS+ 1 262.0685 -1.3
  263.0713 C17H11O3+ 1 263.0703 3.9
  270.0361 C18H8NS+ 1 270.0372 -4.04
  270.0378 C18H8NS+ 1 270.0372 2.18
  271.0408 C21H5N+ 1 271.0417 -3.13
  271.0423 C21H5N+ 2 271.0417 2.5
  272.0523 C18H10NS+ 1 272.0528 -2.1
  273.0599 C18H11NS+ 1 273.0607 -2.93
  273.0603 C18H11NS+ 1 273.0607 -1.36
  274.0648 C15H14O3S+ 2 274.0658 -3.89
  274.0658 C15H14O3S+ 2 274.0658 0.06
  274.0666 C15H14O3S+ 1 274.0658 3.01
  275.075 C18H13NS+ 2 275.0763 -4.81
  289.0544 C18H11NOS+ 1 289.0556 -4.02
  289.0556 C18H11NOS+ 1 289.0556 0.1
  290.0635 C18H12NOS+ 1 290.0634 0.4
  318.0574 C19H12NO2S+ 1 318.0583 -3.02
  429.1266 C25H21N2O3S+ 1 429.1267 -0.36
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  57.0699 60834.3 6
  67.0542 92160.9 10
  68.0131 518067.6 58
  79.0541 70213.3 7
  91.0541 137338.7 15
  94.0287 112906.7 12
  95.0491 64930.6 7
  112.0757 247812.1 28
  119.0856 64126.6 7
  121.0648 130460.6 14
  137.0961 115356.9 13
  164.0831 87304.6 9
  165.091 335341.2 38
  199.045 110658.6 12
  202.078 253594.7 28
  216.0812 96378 10
  217.0879 109417.8 12
  217.0885 677443.4 77
  221.0413 101679.5 11
  228.0799 125691.9 14
  234.0497 790537.3 89
  234.0503 372662 42
  235.0568 198313.5 22
  240.0801 78098 8
  245.0411 348720.9 39
  245.0418 906530.9 103
  246.0373 260294 29
  246.0384 484014.5 55
  258.0501 218341.6 24
  259.0444 103278.2 11
  260.0519 208006 23
  260.0525 2018515 229
  261.0576 445348.7 50
  261.058 680850.1 77
  262.0682 2198266 250
  263.0713 567466.1 64
  270.0361 80480.5 9
  270.0378 306554.6 34
  271.0408 104056.6 11
  271.0423 581608.2 66
  272.0523 1132378.6 128
  273.0599 2058156.8 234
  273.0603 1174049 133
  274.0648 517433.5 58
  274.0658 238055.2 27
  274.0666 1450909.6 165
  275.075 85591.6 9
  289.0544 553336.5 62
  289.0556 249647.5 28
  290.0635 440630.5 50
  318.0574 126726.1 14
  429.1266 8776464 999
//