ACCESSION: MSBNK-UoB-XB000402
RECORD_TITLE: lansoprazole_BTP_M3; 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 5825
CH$NAME: lansoprazole_BTP_M3
CH$NAME: 3-methyl-2-(methylsulfinylmethyl)-4-(2,2,2-trifluoroethoxy)pyridine
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C10H12F3NO2S
CH$EXACT_MASS: 267.0541
CH$SMILES: CC1=C(OCC(F)(F)F)C=CN=C1CS(C)=O
CH$IUPAC: InChI=1S/C10H12F3NO2S/c1-7-8(5-17(2)15)14-4-3-9(7)16-6-10(11,12)13/h3-4H,5-6H2,1-2H3
CH$LINK: PUBCHEM
CID:162700532
CH$LINK: INCHIKEY
NACYETXENFMBCN-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.010 min
MS$FOCUSED_ION: BASE_PEAK 268.0612
MS$FOCUSED_ION: PRECURSOR_M/Z 268.0614
MS$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-4940000000-17ac05edacc90667d955
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.53
65.0385 C5H5+ 1 65.0386 -0.88
66.0463 C5H6+ 1 66.0464 -1.09
77.0385 C6H5+ 1 77.0386 -1
79.0542 C6H7+ 1 79.0542 -0.97
80.0494 C5H6N+ 1 80.0495 -1.24
92.0494 C6H6N+ 1 92.0495 -0.58
93.0572 C6H7N+ 1 93.0573 -0.55
95.0491 C6H7O+ 1 95.0491 -0.42
96.0443 C5H6NO+ 1 96.0444 -0.42
106.0651 C7H8N+ 1 106.0651 -0.44
107.0729 C7H9N+ 1 107.073 -0.29
108.0807 C7H10N+ 1 108.0808 -0.75
122.06 C7H8NO+ 1 122.06 -0.48
136.0757 C8H10NO+ 1 136.0757 -0.13
137.0791 C3H12F3O2+ 1 137.0784 4.99
185.0647 C9H9F2NO+ 1 185.0647 0.02
190.0474 C8H7F3NO+ 1 190.0474 0.09
205.0709 C9H10F3NO+ 1 205.0709 0.13
268.0615 C10H13F3NO2S+ 1 268.0614 0.65
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
51.0228 26626.7 81
65.0385 35350.2 107
66.0463 29662.9 90
77.0385 29041.2 88
79.0542 23891.8 72
80.0494 44584.7 135
92.0494 54111.6 164
93.0572 30935.6 94
95.0491 21354.8 65
96.0443 43670.9 132
106.0651 70411.9 214
107.0729 116623 355
108.0807 39616.1 120
122.06 45739.7 139
136.0757 328107 999
137.0791 26235.8 79
185.0647 45182 137
190.0474 28100.4 85
205.0709 290481.6 884
268.0615 80463.1 244
//
