ACCESSION: MSBNK-UoB-XB000403
RECORD_TITLE: lansoprazole_BTP_M4; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.25
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 6487

CH$NAME: lansoprazole_BTP_M4
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₁₀H₁₂F₃NO₃S
CH$EXACT_MASS: 283.0490
CH$SMILES: CC1=C(OCC(F)(F)F)C=CN=C1CS(CO)=O
CH$IUPAC: InChI=1S/C10H12F3NO3S/c1-7-8(4-18(16)6-15)14-3-2-9(7)17-5-10(11,12)13/h2-3,15H,4-6H2,1H3
CH$LINK: INCHIKEY KBASACMMMIECCX-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 0.008 min

MS$FOCUSED_ION: BASE_PEAK 284.0561
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0563
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$SPLASH: splash10-0a4r-5950000000-6b51e5ad43db4203b0d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.3
  52.0308 C4H4+ 1 52.0308 0.15
  53.0386 C4H5+ 1 53.0386 0.26
  55.0543 C4H7+ 1 55.0542 1.31
  57.0699 C4H9+ 1 57.0699 1.16
  65.0386 C5H5+ 1 65.0386 -0.23
  66.0464 C5H6+ 1 66.0464 -0.28
  67.0417 C4H5N+ 1 67.0417 0.3
  67.0542 C5H7+ 1 67.0542 -0.26
  69.0699 C5H9+ 1 69.0699 0.83
  71.0856 C5H11+ 1 71.0855 0.84
  77.0386 C6H5+ 1 77.0386 0.04
  78.0338 C5H4N+ 1 78.0338 -0.07
  79.0417 C5H5N+ 1 79.0417 0.23
  79.0542 C6H7+ 1 79.0542 -0.19
  80.0494 C5H6N+ 1 80.0495 -0.34
  81.0335 C5H5O+ 1 81.0335 0.21
  81.0699 C6H9+ 1 81.0699 0.72
  83.0856 C6H11+ 1 83.0855 0.91
  89.0385 C7H5+ 1 89.0386 -0.3
  91.0542 C7H7+ 1 91.0542 0.02
  92.0495 C6H6N+ 1 92.0495 -0.25
  93.0573 C6H7N+ 1 93.0573 -0.02
  94.0652 C6H8N+ 1 94.0651 0.62
  95.0491 C6H7O+ 1 95.0491 0.02
  95.0856 C7H11+ 1 95.0855 0.93
  96.0444 C5H6NO+ 1 96.0444 0.01
  97.1013 C7H13+ 1 97.1012 1.3
  106.0651 C7H8N+ 1 106.0651 -0.26
  107.0729 C7H9N+ 1 107.073 -0.14
  108.0808 C7H10N+ 1 108.0808 -0.22
  109.1012 C8H13+ 1 109.1012 0.29
  110.0601 C6H8NO+ 1 110.06 0.13
  115.0543 C9H7+ 1 115.0542 0.44
  122.06 C7H8NO+ 1 122.06 -0.04
  128.062 C10H8+ 1 128.0621 -0.39
  135.0441 C8H7O2+ 1 135.0441 0.24
  136.0757 C8H10NO+ 1 136.0757 -0.02
  137.0791 C3H12F3O2+ 1 137.0784 4.99
  185.0646 C9H9F2NO+ 1 185.0647 -0.47
  190.0473 C8H7F3NO+ 2 190.0474 -0.71
  201.0545 C10H11F2S+ 1 201.0544 0.64
  205.0708 C9H10F3NO+ 1 205.0709 -0.28
  206.0742 C9H12F2O3+ 1 206.0749 -3.34
  220.058 C9H9F3NO2+ 1 220.058 0.13
  284.0564 C10H13F3NO3S+ 1 284.0563 0.44
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.0229 37380.6 36
  52.0308 31322.3 30
  53.0386 37222.9 36
  55.0543 34283.3 33
  57.0699 33896.2 33
  65.0386 162006.9 157
  66.0464 36708.4 35
  67.0417 32127.4 31
  67.0542 44200.5 43
  69.0699 33364 32
  71.0856 19699.2 19
  77.0386 41285.6 40
  78.0338 34371.8 33
  79.0417 44156.9 43
  79.0542 107258.4 104
  80.0494 51603.1 50
  81.0335 88586.2 86
  81.0699 29722.9 28
  83.0856 31485.4 30
  89.0385 25419.9 24
  91.0542 36756.2 35
  92.0495 77655.5 75
  93.0573 40471.7 39
  94.0652 19694 19
  95.0491 93361.4 90
  95.0856 26237 25
  96.0444 51081.5 49
  97.1013 27168.1 26
  106.0651 360282.1 350
  107.0729 260558.8 253
  108.0808 108401.6 105
  109.1012 19170.9 18
  110.0601 32964.3 32
  115.0543 46959.8 45
  122.06 27037.4 26
  128.062 21659.4 21
  135.0441 21923.2 21
  136.0757 1025591.8 999
  137.0791 87182.1 84
  185.0646 32800.1 31
  190.0473 35296.4 34
  201.0545 27416 26
  205.0708 739612.2 720
  206.0742 73206.6 71
  220.058 47517 46
  284.0564 381049.8 371
//