ACCESSION: MSBNK-UoB-XB000202
RECORD_TITLE: KU60648_BTP_M5; 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 24501

CH$NAME: KU60648_BTP_M5
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₂₇H₂₂N₂O₅S
CH$EXACT_MASS: 486.1249
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 0.012 min

MS$FOCUSED_ION: BASE_PEAK 487.1321
MS$FOCUSED_ION: PRECURSOR_M/Z 487.1322
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$SPLASH: splash10-000i-0090800000-4e1dd35b7d00e204be6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.0757 C6H10NO+ 1 112.0757 -0.29
  245.0414 C17H9S+ 1 245.0419 -2.31
  245.0418 C17H9S+ 1 245.0419 -0.48
  260.0522 C17H10NS+ 1 260.0528 -2.4
  260.0532 C17H10NS+ 1 260.0528 1.18
  262.068 C17H12NS+ 1 262.0685 -1.99
  262.0687 C17H12NS+ 1 262.0685 0.68
  272.0507 C15H12O3S+ 2 272.0502 2.03
  272.0525 C18H10NS+ 1 272.0528 -1.31
  273.0594 C18H11NS+ 1 273.0607 -4.71
  273.0604 C18H11NS+ 1 273.0607 -1.08
  274.0668 C15H14O3S+ 1 274.0658 3.68
  274.068 C18H12NS+ 1 274.0685 -1.64
  274.0691 C18H12NS+ 1 274.0685 2.14
  290.0629 C18H12NOS+ 1 290.0634 -1.81
  318.0568 C16H14O5S+ 2 318.0556 3.48
  371.0856 C22H15N2O2S+ 1 371.0849 2.07
  429.1263 C25H21N2O3S+ 1 429.1267 -1.08
  429.1275 C25H21N2O3S+ 1 429.1267 1.77
  441.1257 C26H21N2O3S+ 1 441.1267 -2.31
  441.128 C26H21N2O3S+ 1 441.1267 2.84
  487.1326 C27H23N2O5S+ 1 487.1322 0.68
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  112.0757 4878 76
  245.0414 5500.6 85
  245.0418 4575.9 71
  260.0522 10498.4 164
  260.0532 11143 174
  262.068 5642.3 88
  262.0687 5178 80
  272.0507 7710.9 120
  272.0525 6386.7 99
  273.0594 9014 140
  273.0604 8132.9 127
  274.0668 5334.2 83
  274.068 4643.5 72
  274.0691 6168.9 96
  290.0629 4869.7 76
  318.0568 4724.2 73
  371.0856 4802.6 75
  429.1263 8191.1 127
  429.1275 7301.7 114
  441.1257 5280.7 82
  441.128 4439.4 69
  487.1326 63941.9 999
//