ACCESSION: MSBNK-UoB-XB000214
RECORD_TITLE: KU60648_BTP_M1; 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 28386

CH$NAME: KU60648_BTP_M1
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₃₃H₃₆N₄O₆S
CH$EXACT_MASS: 616.2356
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 0.058 min

MS$FOCUSED_ION: BASE_PEAK 617.2429
MS$FOCUSED_ION: PRECURSOR_M/Z 617.2428
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$SPLASH: splash10-00ai-9300042000-36f03c525e34ef9168bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.02
  70.0652 C4H8N+ 1 70.0651 0.38
  84.0808 C5H10N+ 1 84.0808 0.28
  85.0842 H11N3O2+ 1 85.0846 -3.92
  86.0964 C5H12N+ 1 86.0964 -0.01
  98.0839 C5H10N2+ 1 98.0838 0.67
  98.084 C5H10N2+ 1 98.0838 1.91
  112.0995 C6H12N2+ 1 112.0995 0.2
  127.123 C7H15N2+ 2 127.123 0.52
  128.126 CH20O6+ 1 128.1254 4.32
  502.1778 C33H26O5+ 3 502.1775 0.56
  502.1796 C28H28N3O4S+ 3 502.1795 0.25
  502.1829 C30H30O5S+ 4 502.1808 4.05
  503.1834 C31H25N3O4+ 2 503.184 -1.11
  530.1748 C29H28N3O5S+ 3 530.1744 0.72
  531.1764 C32H25N3O5+ 1 531.1789 -4.68
  531.1778 C32H25N3O5+ 1 531.1789 -2.1
  617.243 C33H37N4O6S+ 1 617.2428 0.3
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 7827.8 100
  70.0652 68060.6 877
  84.0808 77446.6 999
  85.0842 5169.7 66
  86.0964 21916.7 282
  98.0839 13180.4 170
  98.084 14272.8 184
  112.0995 6824.6 88
  127.123 65863.1 849
  128.126 5492 70
  502.1778 14981.2 193
  502.1796 13452.9 173
  502.1829 7969.9 102
  503.1834 6288.8 81
  530.1748 35331.6 455
  531.1764 10717.2 138
  531.1778 13917 179
  617.243 50670.9 653
//