ACCESSION: MSBNK-UoB-XB000203
RECORD_TITLE: KU60648_BTP_M11; 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 26277

CH$NAME: KU60648_BTP_M11
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₂₀H₃₃N₃O₁₃
CH$EXACT_MASS: 523.2013
CH$SMILES: CCN1CCN(C2OC(C(NCC(OC3OC(C(O)=O)C(O)C(O)C3O)=O)=O)C(O)C(O)C2O)CC1
CH$IUPAC: InChI=1S/C20H33N3O13/c1-2-22-3-5-23(6-4-22)18-13(29)9(25)11(27)15(35-18)17(31)21-7-8(24)34-20-14(30)10(26)12(28)16(36-20)19(32)33/h9-16,18,20,25-30H,2-7H2,1H3,(H,21,31)(H,32,33)
CH$LINK: INCHIKEY YCJXTVMUKTWLCR-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 0.122 min

MS$FOCUSED_ION: BASE_PEAK 524.2085
MS$FOCUSED_ION: PRECURSOR_M/Z 524.2086
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$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$SPLASH: splash10-00e9-9303000000-1cb8d13dc37b1b5aff5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.89
  70.0651 C4H8N+ 1 70.0651 -0.16
  84.0808 C5H10N+ 1 84.0808 -0.21
  98.0837 C5H10N2+ 1 98.0838 -1.12
  127.123 C7H15N2+ 1 127.123 0.07
  370.1577 C13H26N2O10+ 1 370.1582 -1.4
  371.159 C20H23N2O5+ 2 371.1601 -3.08
  371.1611 C20H23N2O5+ 1 371.1601 2.51
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  56.0494 4509.4 102
  70.0651 42949.3 972
  84.0808 44100.9 999
  98.0837 8005.4 181
  127.123 42325.7 958
  370.1577 28710.2 650
  371.159 6601.4 149
  371.1611 7049.7 159
//