ACCESSION: MSBNK-Eawag-EQ313703
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-0fs9-0790000000-a2f5e86f6faaab508112
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 2 65.0386 -1.18
92.0495 C6H6N+ 1 92.0495 0.16
93.0571 C6H7N+ 1 93.0573 -1.73
106.0652 C7H8N+ 1 106.0651 0.32
107.0729 C7H9N+ 1 107.073 -0.29
108.0807 C7H10N+ 1 108.0808 -0.7
109.0522 C6H7NO+ 1 109.0522 -0.32
119.0604 C7H7N2+ 1 119.0604 0.04
122.06 C7H8NO+ 1 122.06 -0.33
134.0059 C7H4NS+ 1 134.0059 0.1
135.068 C8H9NO+ 1 135.0679 1
136.0757 C8H10NO+ 1 136.0757 0
137.0635 C8H8FN+ 3 137.0635 -0.43
149.0168 C7H5N2S+ 1 149.0168 0.03
151.0086 C7H5NOS+ 1 151.0086 -0.37
151.0326 C7H7N2S+ 1 151.0324 1.09
152.0164 C7H6NOS+ 1 152.0165 -0.53
153.0244 C7H7NOS+ 1 153.0243 0.48
165.0584 C9H8FNO+ 1 165.0584 -0.32
166.0192 C7H6N2OS+ 1 166.0195 -1.78
185.0647 C9H9F2NO+ 1 185.0647 -0.12
190.0474 C8H7F3NO+ 1 190.0474 -0.18
192.0628 C8H9F3NO+ 2 192.0631 -1.64
204.0631 C9H9F3NO+ 1 204.0631 0.32
205.071 C9H10F3NO+ 1 205.0709 0.34
208.058 C8H9F3NO2+ 1 208.058 0
210.0197 C7H7F3NOS+ 1 210.0195 1.07
211.0865 C13H11N2O+ 1 211.0866 -0.38
220.058 C9H9F3NO2+ 2 220.058 0.23
222.0737 C9H11F3NO2+ 2 222.0736 0.14
234.0195 C9H7F3NOS+ 2 234.0195 -0.03
235.0273 C9H8F3NOS+ 2 235.0273 0
236.082 C14H10N3O+ 2 236.0818 0.6
252.03 C9H9F3NO2S+ 2 252.0301 -0.08
268.053 C14H11F3S+ 3 268.0528 0.72
293.089 C15H12F3N2O+ 1 293.0896 -2.03
352.0725 C16H13F3N3OS+ 1 352.0726 -0.41
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0385 386387.7 2
92.0495 587010.1 3
93.0571 215307.9 1
106.0652 2044964 12
107.0729 28190366 171
108.0807 474053.8 2
109.0522 610451.4 3
119.0604 146637360 892
122.06 13892374 84
134.0059 201293.1 1
135.068 175033.8 1
136.0757 139501568 849
137.0635 1102286.8 6
149.0168 9614017 58
151.0086 5759026 35
151.0326 694659.6 4
152.0164 1418867.9 8
153.0244 172350.8 1
165.0584 682358.2 4
166.0192 199066.5 1
185.0647 6712972 40
190.0474 5926666.5 36
192.0628 381541.3 2
204.0631 48051644 292
205.071 52719504 320
208.058 3549684.5 21
210.0197 1316729.2 8
211.0865 592809.1 3
220.058 23055224 140
222.0737 10224673 62
234.0195 164094752 999
235.0273 36001092 219
236.082 435228.8 2
252.03 105537584 642
268.053 191126.2 1
293.089 354297.4 2
352.0725 715383.9 4
//
