ACCESSION: MSBNK-Eawag-EQ313702
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3137
CH$NAME: Lansoprazole
CH$NAME: 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H14F3N3O2S
CH$EXACT_MASS: 369.07588
CH$SMILES: Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)OCC(F)(F)F
CH$IUPAC: InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
CH$LINK: CAS
103577-45-3
CH$LINK: CHEBI
6375
CH$LINK: PUBCHEM
CID:3883
CH$LINK: INCHIKEY
MJIHNNLFOKEZEW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3746
CH$LINK: COMPTOX
DTXSID4023200
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 370.0829
MS$FOCUSED_ION: PRECURSOR_M/Z 370.0832
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udi-0390000000-b8a59093f6b667fae5e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0728 C7H9N+ 1 107.073 -1.31
119.0603 C7H7N2+ 1 119.0604 -0.21
122.0599 C7H8NO+ 1 122.06 -0.9
136.0757 C8H10NO+ 1 136.0757 0
149.0168 C7H5N2S+ 1 149.0168 0.1
151.0086 C7H5NOS+ 1 151.0086 -0.57
151.0323 C7H7N2S+ 1 151.0324 -1.03
152.0162 C7H6NOS+ 1 152.0165 -1.98
185.0647 C9H9F2NO+ 1 185.0647 0.26
190.0477 C8H7F3NO+ 1 190.0474 1.39
204.0631 C9H9F3NO+ 1 204.0631 0.32
205.0709 C9H10F3NO+ 1 205.0709 0.19
220.058 C9H9F3NO2+ 2 220.058 -0.04
222.0736 C9H11F3NO2+ 2 222.0736 -0.09
234.0195 C9H7F3NOS+ 2 234.0195 -0.15
235.0272 C9H8F3NOS+ 2 235.0273 -0.39
252.0299 C9H9F3NO2S+ 2 252.0301 -0.52
352.0728 C16H13F3N3OS+ 1 352.0726 0.47
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
107.0728 2812358.2 7
119.0603 164425888 462
122.0599 935851.6 2
136.0757 31684426 89
149.0168 5704739.5 16
151.0086 402686.6 1
151.0323 823426.9 2
152.0162 406443.2 1
185.0647 1131629.8 3
190.0477 819495.9 2
204.0631 9065719 25
205.0709 116282904 326
220.058 30924920 86
222.0736 10110910 28
234.0195 51418940 144
235.0272 5057595 14
252.0299 355472864 999
352.0728 3337669.5 9
//
