ACCESSION: MSBNK-Eawag-EQ313756
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-02u0-0900000000-10a04626464fa2bcd6f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -1.13
57.9757 CNS- 1 57.9757 -0.23
61.9706 NOS- 1 61.9706 -0.13
64.0191 C4H2N- 1 64.0193 -2.07
74.0036 C5N- 1 74.0036 0.24
89.0271 C6H3N- 1 89.0271 -0.42
92.0141 C5H2NO- 1 92.0142 -1.06
101.0144 C6HN2- 1 101.0145 -1.01
104.0381 C6H4N2- 1 104.038 0.61
106.0172 C5H2N2O- 1 106.0173 -0.29
107.9912 C5H2NS- 1 107.9913 -1.05
115.0302 C7H3N2- 1 115.0302 -0.1
116.038 C7H4N2- 1 116.038 0.11
117.0459 C7H5N2- 1 117.0458 0.41
119.025 C6H3N2O- 1 119.0251 -0.56
120.9992 C6H3NS- 1 120.9992 -0.15
131.0251 C7H3N2O- 1 131.0251 0.03
132.0329 C7H4N2O- 1 132.0329 -0.16
135.0022 C6H3N2S- 1 135.0022 -0.09
136.01 C6H4N2S- 1 136.0101 -0.42
147.0198 C7H3N2O2- 1 147.02 -1.3
148.0102 C7H4N2S- 1 148.0101 0.62
149.0179 C7H5N2S- 1 149.0179 -0.15
162.9972 C7H3N2OS- 1 162.9972 0.08
164.005 C7H4N2OS- 1 164.005 0.29
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.9804 33994.2 4
57.9757 232898.5 29
61.9706 692516.8 86
64.0191 14033.4 1
74.0036 19687.2 2
89.0271 26184.6 3
92.0141 19451.4 2
101.0144 32817.3 4
104.0381 188069.1 23
106.0172 480137 59
107.9912 53365.2 6
115.0302 3293572.5 410
116.038 6318638.5 787
117.0459 272478.9 33
119.025 94674.4 11
120.9992 369508.6 46
131.0251 34164 4
132.0329 8011111.5 999
135.0022 525282.7 65
136.01 26915.4 3
147.0198 75296.6 9
148.0102 103707.2 12
149.0179 120455.6 15
162.9972 1117900 139
164.005 7478359 932
//
