ACCESSION: MSBNK-UoB-XB000211
RECORD_TITLE: KU60648_BTP_M9; 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 27772
CH$NAME: KU60648_BTP_M9
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C33H36N4O5S
CH$EXACT_MASS: 600.2406
CH$SMILES: OCCN(CCO)C1=CC(C2=C(O1)C(C3=C(SC4=CC=CC=C45)C5=C(N(C(CN6CCN(CC)CC6)=O)[H])C=C3)=CC=C2)=O
CH$IUPAC: InChI=1S/C33H36N4O5S/c1-2-35-12-14-36(15-13-35)21-29(41)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)43-33)22-7-5-8-24-27(40)20-30(42-32(22)24)37(16-18-38)17-19-39/h3-11,20,38-39H,2,12-19,21H2,1H3,(H,34,41)
CH$LINK: INCHIKEY
IMMQDEUBEIBIPA-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.087 min
MS$FOCUSED_ION: BASE_PEAK 601.2479
MS$FOCUSED_ION: PRECURSOR_M/Z 601.2479
MS$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: splash10-0fh9-9430003000-16e5d2e2c2fcdd4f310f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.56
60.0808 C3H10N+ 1 60.0808 -0.04
70.0651 C4H8N+ 1 70.0651 0.11
71.0729 C4H9N+ 1 71.073 -0.42
84.0808 C5H10N+ 1 84.0808 0.24
86.0964 C5H12N+ 1 86.0964 -0.23
97.0761 C5H9N2+ 1 97.076 0.78
98.0839 C5H10N2+ 1 98.0838 0.82
104.1069 C5H14NO+ 1 104.107 -0.83
104.1075 C5H14NO+ 1 104.107 4.67
112.0996 C6H12N2+ 1 112.0995 0.78
127.123 C7H15N2+ 2 127.123 0.55
128.1267 C2H16N4O2+ 1 128.1268 -0.64
177.0435 C4H9N4O2S+ 1 177.0441 -3.24
179.0407 C3H7N4O5+ 2 179.0411 -2.13
184.0733 C9H12O4+ 1 184.073 1.46
203.9774 C12N2S+ 1 203.9777 -1.32
244.0395 C16H6NO2+ 3 244.0393 0.83
262.0499 C16H8NO3+ 2 262.0499 0.2
263.0519 C17H11OS+ 2 263.0525 -2.15
283.0497 C10H11N4O4S+ 3 283.0496 0.51
283.0507 C12H13NO5S+ 3 283.0509 -0.79
285.0465 C15H11NO3S+ 1 285.0454 3.81
285.0475 C18H9N2S+ 1 285.0481 -2.22
336.0521 C21H8N2O3+ 2 336.0529 -2.55
336.0545 C21H8N2O3+ 2 336.0529 4.71
338.0499 C21H10N2OS+ 1 338.0508 -2.89
601.248 C33H37N4O5S+ 1 601.2479 0.05
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0495 15674.4 115
60.0808 12697.6 93
70.0651 111619.3 820
71.0729 26303.9 193
84.0808 123138.6 904
86.0964 33486.8 246
97.0761 10437.2 76
98.0839 26255.5 192
104.1069 7965.1 58
104.1075 8059.8 59
112.0996 16477.7 121
127.123 76625.4 563
128.1267 11340.8 83
177.0435 30472.7 223
179.0407 10730.2 78
184.0733 8172.6 60
203.9774 9073.6 66
244.0395 9758.5 71
262.0499 32932.5 241
263.0519 24283.9 178
283.0497 26319.8 193
283.0507 19576.9 143
285.0465 18384.9 135
285.0475 14075.7 103
336.0521 12235.3 89
336.0545 12490.1 91
338.0499 10960.4 80
601.248 135952.2 999
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