ACCESSION: MSBNK-Eawag-EQ313757
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-014i-2900000000-14157d06ad23e343435e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.65
56.9804 C2HS- 1 56.9804 -0.96
57.9757 CNS- 1 57.9757 -0.58
61.9706 NOS- 1 61.9706 -0.13
64.0192 C4H2N- 1 64.0193 -0.51
74.0037 C5N- 1 74.0036 0.91
88.0191 C6H2N- 1 88.0193 -1.39
89.027 C6H3N- 1 89.0271 -1.55
101.0146 C6HN2- 1 101.0145 0.58
104.038 C6H4N2- 1 104.038 0.03
106.0172 C5H2N2O- 1 106.0173 -0.67
107.9913 C5H2NS- 1 107.9913 -0.03
108.9991 C5H3NS- 1 108.9992 -0.45
115.0302 C7H3N2- 1 115.0302 -0.19
116.038 C7H4N2- 1 116.038 -0.14
117.0459 C7H5N2- 1 117.0458 0.75
120.9991 C6H3NS- 1 120.9992 -0.4
132.0329 C7H4N2O- 1 132.0329 -0.39
135.0023 C6H3N2S- 1 135.0022 0.13
148.0099 C7H4N2S- 1 148.0101 -1.07
162.9972 C7H3N2OS- 1 162.9972 0.08
164.0049 C7H4N2OS- 1 164.005 -0.26
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
50.0035 17701.9 4
56.9804 82830.6 23
57.9757 224341.8 62
61.9706 837509.1 233
64.0192 230363.4 64
74.0037 64833.7 18
88.0191 160242 44
89.027 68233.4 19
101.0146 26209.4 7
104.038 184924.3 51
106.0172 57783.2 16
107.9913 23917.6 6
108.9991 13175.1 3
115.0302 3582750.8 999
116.038 746220.8 208
117.0459 150974 42
120.9991 23513.7 6
132.0329 1681513 468
135.0023 168843.1 47
148.0099 16491.3 4
162.9972 139132.4 38
164.0049 260524.6 72
//
