ACCESSION: MSBNK-UoB-XB000207
RECORD_TITLE: KU60648_BTP_M15; 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 27036
CH$NAME: KU60648_BTP_M15
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C31H32N4O5S
CH$EXACT_MASS: 572.2093
CH$SMILES: OCCN(C1=CC(C2=C(C(C3=C4SC5=CC=CC=C5C4=C(C=C3)N([H])C(CN6CCNCC6)=O)=CC=C2)O1)=O)CCO
CH$IUPAC: InChI=1S/C31H32N4O5S/c36-16-14-35(15-17-37)28-18-25(38)22-6-3-5-20(30(22)40-28)21-8-9-24(33-27(39)19-34-12-10-32-11-13-34)29-23-4-1-2-7-26(23)41-31(21)29/h1-9,18,32,36-37H,10-17,19H2,(H,33,39)
CH$LINK: INCHIKEY
QJYRVNWHFQHZKI-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.090 min
MS$FOCUSED_ION: BASE_PEAK 573.2166
MS$FOCUSED_ION: PRECURSOR_M/Z 573.2166
MS$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: splash10-00di-9021060000-893851b2bf5c1cd8db79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.32
70.0651 C4H8N+ 1 70.0651 -0.05
71.0729 C4H9N+ 1 71.073 -0.58
84.0682 C4H8N2+ 1 84.0682 0.59
86.0964 C5H12N+ 1 86.0964 0.26
97.0761 C5H9N2+ 1 97.076 1.1
99.0917 C5H11N2+ 1 99.0917 0.24
100.0951 H12N4O2+ 1 100.0955 -4.24
104.1069 C5H14NO+ 1 104.107 -1.26
112.0995 C6H12N2+ 1 112.0995 -0.38
260.051 C14H12O3S+ 1 260.0502 3.03
260.0528 C17H10NS+ 2 260.0528 -0.11
262.0683 C17H12NS+ 1 262.0685 -0.83
262.0699 C13H12NO5+ 2 262.071 -4.21
262.0711 C13H12NO5+ 1 262.071 0.39
262.0728 C8H14N4O4S+ 2 262.073 -0.77
272.0516 C18H10NS+ 1 272.0528 -4.45
273.0596 C18H11NS+ 1 273.0607 -3.93
273.0606 C18H11NS+ 2 273.0607 -0.35
274.0675 C18H12NS+ 1 274.0685 -3.54
318.0576 C17H10N4OS+ 2 318.057 1.97
371.0842 C30H11+ 2 371.0855 -3.47
371.087 C30H11+ 1 371.0855 4.01
385.1008 C23H17N2O2S+ 2 385.1005 0.66
397.1005 C24H17N2O2S+ 1 397.1005 0.05
447.1335 C28H19N2O4+ 1 447.1339 -1.07
447.1366 C31H17N3O+ 2 447.1366 -0.03
447.1387 C25H23N2O4S+ 3 447.1373 3.06
573.2167 C31H33N4O5S+ 1 573.2166 0.09
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0495 61683.4 262
70.0651 91557.7 389
71.0729 5271.6 22
84.0682 19778.8 84
86.0964 8239.5 35
97.0761 11157.7 47
99.0917 139972.6 596
100.0951 8818.6 37
104.1069 7221.3 30
112.0995 12634 53
260.051 16076.8 68
260.0528 7436.3 31
262.0683 7180.8 30
262.0699 10056.7 42
262.0711 14895 63
262.0728 8284.1 35
272.0516 6977.4 29
273.0596 8234 35
273.0606 10377.2 44
274.0675 8085.6 34
318.0576 6884.5 29
371.0842 6925.2 29
371.087 12164.3 51
385.1008 9994.5 42
397.1005 14435.4 61
447.1335 12527.8 53
447.1366 12251.8 52
447.1387 7996.7 34
573.2167 234542.3 999
//
