ACCESSION: MSBNK-UoB-XB000206
RECORD_TITLE: KU60648_BTP_M8; 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 Tentative identification, substance class known (Level 3)
COMMENT: INTERNAL_ID 26986

CH$NAME: KU60648_BTP_M8
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₃₁H₃₀N₄O₅S
CH$EXACT_MASS: 570.1937
CH$SMILES: N/A
CH$IUPAC: N/A

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 0.017 min

MS$FOCUSED_ION: BASE_PEAK 571.2009
MS$FOCUSED_ION: PRECURSOR_M/Z 571.201
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$SPLASH: splash10-05fr-0030930000-e84718abea236f79ba5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0597 C4H9O2+ 1 89.0597 0.23
  115.0866 C5H11N2O+ 1 115.0866 0.07
  133.0859 C6H13O3+ 1 133.0859 0.05
  260.051 C14H12O3S+ 1 260.0502 3.03
  260.0521 C17H10NS+ 1 260.0528 -3.05
  272.0516 C18H10NS+ 1 272.0528 -4.45
  272.0531 C18H10NS+ 2 272.0528 0.93
  273.0595 C18H11NS+ 1 273.0607 -4.38
  273.0606 C18H11NS+ 2 273.0607 -0.35
  288.0464 C18H10NOS+ 3 288.0478 -4.65
  288.0476 C18H10NOS+ 3 288.0478 -0.41
  288.0483 C18H10NOS+ 2 288.0478 1.82
  371.2266 C21H31N4S+ 1 371.2264 0.64
  427.123 C26H21NO3S+ 2 427.1237 -1.49
  428.1183 C31H14N3+ 2 428.1182 0.26
  428.1204 C25H20N2O3S+ 3 428.1189 3.36
  429.1242 C31H15N3+ 3 429.126 -4.23
  429.1256 C31H15N3+ 2 429.126 -1.07
  429.1275 C31H15N3+ 3 429.126 3.31
  441.1257 C26H21N2O3S+ 1 441.1267 -2.38
  441.1269 C26H21N2O3S+ 1 441.1267 0.32
  441.1291 C29H19N3S+ 2 441.1294 -0.67
  455.1058 C26H19N2O4S+ 1 455.106 -0.42
  456.1072 C30H18NO2S+ 1 456.1053 4.15
  456.1089 C29H16N2O4+ 1 456.1105 -3.37
  456.1101 C29H16N2O4+ 1 456.1105 -0.69
  469.1208 C27H21N2O4S+ 1 469.1217 -1.77
  469.1219 C27H21N2O4S+ 1 469.1217 0.54
  470.1238 C30H18N2O4+ 1 470.1261 -4.88
  470.1255 C30H18N2O4+ 1 470.1261 -1.31
  571.201 C31H31N4O5S+ 1 571.201 0.13
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  89.0597 9139 99
  115.0866 7137.9 77
  133.0859 6513.7 70
  260.051 10834.5 117
  260.0521 11598.1 126
  272.0516 6829.1 74
  272.0531 6043.8 65
  273.0595 8524.9 92
  273.0606 7805.6 84
  288.0464 9601.7 104
  288.0476 8752.4 95
  288.0483 6342.5 69
  371.2266 5905.2 64
  427.123 7777.3 84
  428.1183 11810.1 128
  428.1204 9981.9 108
  429.1242 10370.4 112
  429.1256 8361.5 91
  429.1275 8130.8 88
  441.1257 10278.8 111
  441.1269 9693.7 105
  441.1291 9981 108
  455.1058 35152.4 382
  456.1072 11912.4 129
  456.1089 11779.4 128
  456.1101 10416 113
  469.1208 23936 260
  469.1219 19613 213
  470.1238 10522.1 114
  470.1255 8456.3 92
  571.201 91754.2 999
//