ACCESSION: MSBNK-Eawag-EQ313755
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (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 368.068
MS$FOCUSED_ION: PRECURSOR_M/Z 368.0686
MS$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: splash10-03di-0900000000-bba914a2bd85fb3b0823
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.41
61.9706 NOS- 1 61.9706 -0.29
104.038 C6H4N2- 1 104.038 -0.26
106.0172 C5H2N2O- 1 106.0173 -0.58
108.9991 C5H3NS- 1 108.9992 -0.26
115.0301 C7H3N2- 1 115.0302 -0.28
116.038 C7H4N2- 1 116.038 0.11
117.0459 C7H5N2- 1 117.0458 0.41
119.0251 C6H3N2O- 1 119.0251 -0.14
120.9991 C6H3NS- 1 120.9992 -0.32
131.0251 C7H3N2O- 1 131.0251 0.41
132.0329 C7H4N2O- 1 132.0329 -0.24
135.0023 C6H3N2S- 1 135.0022 0.05
136.0098 C6H4N2S- 1 136.0101 -1.97
147.0201 C7H3N2O2- 1 147.02 0.4
148.0101 C7H4N2S- 1 148.0101 0.02
149.0179 C7H5N2S- 1 149.0179 -0.15
162.9972 C7H3N2OS- 1 162.9972 0.08
164.005 C7H4N2OS- 1 164.005 0.29
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
57.9757 248870.8 8
61.9706 552123.4 18
104.038 83536.1 2
106.0172 838211.9 27
108.9991 62612.2 2
115.0301 1939959.8 63
116.038 10525441 343
117.0459 271595.4 8
119.0251 156064 5
120.9991 790344.4 25
131.0251 79200.8 2
132.0329 10441418 340
135.0023 595130.1 19
136.0098 229227.7 7
147.0201 105876.6 3
148.0101 99881.1 3
149.0179 313303.7 10
162.9972 2294803.5 74
164.005 30638454 999
//
