ACCESSION: MSBNK-Eawag-EQ313704
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-00li-0940000000-cc60a0c246e3fc1399d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 2 65.0386 -1.02
66.0463 C5H6+ 2 66.0464 -1.39
79.0416 C5H5N+ 1 79.0417 -0.89
79.0542 C6H7+ 2 79.0542 -0.84
80.0493 C5H6N+ 1 80.0495 -2.57
81.0573 C5H7N+ 1 81.0573 0.61
92.0495 C6H6N+ 1 92.0495 -0.17
93.0573 C6H7N+ 1 93.0573 -0.33
94.0652 C6H8N+ 1 94.0651 1.22
105.0447 C6H5N2+ 1 105.0447 -0.04
106.0651 C7H8N+ 1 106.0651 -0.15
107.0729 C7H9N+ 1 107.073 -0.29
108.0807 C7H10N+ 1 108.0808 -0.61
109.0523 C6H7NO+ 1 109.0522 0.32
110.06 C6H8NO+ 1 110.06 -0.09
118.0652 C8H8N+ 1 118.0651 0.21
119.0604 C7H7N2+ 1 119.0604 0.04
120.0443 C7H6NO+ 1 120.0444 -0.42
121.0521 C7H7NO+ 1 121.0522 -0.95
122.0058 C6H4NS+ 1 122.0059 -0.55
122.06 C7H8NO+ 1 122.06 -0.33
123.0137 C6H5NS+ 1 123.0137 -0.26
124.0393 C6H6NO2+ 1 124.0393 0.04
134.0059 C7H4NS+ 1 134.0059 0.1
134.0472 C7H6N2O+ 1 134.0475 -2.19
135.0679 C8H9NO+ 1 135.0679 0.55
136.0757 C8H10NO+ 1 136.0757 0
137.0634 C8H8FN+ 3 137.0635 -0.79
149.0168 C7H5N2S+ 1 149.0168 0.1
151.0086 C7H5NOS+ 1 151.0086 -0.11
152.0164 C7H6NOS+ 1 152.0165 -0.27
153.0245 C7H7NOS+ 1 153.0243 1.53
165.0581 C9H8FNO+ 1 165.0584 -1.9
166.0194 C7H6N2OS+ 1 166.0195 -1.12
170.0409 C8H6F2NO+ 2 170.0412 -1.74
183.0915 C12H11N2+ 1 183.0917 -1.01
184.0568 C9H8F2NO+ 1 184.0568 -0.31
185.0646 C9H9F2NO+ 1 185.0647 -0.33
190.0474 C8H7F3NO+ 1 190.0474 -0.29
192.063 C8H9F3NO+ 1 192.0631 -0.6
194.0418 C7H7F3NO2+ 2 194.0423 -2.68
204.0631 C9H9F3NO+ 1 204.0631 0.32
205.0709 C9H10F3NO+ 1 205.0709 0.1
208.058 C8H9F3NO2+ 1 208.058 0
210.0197 C7H7F3NOS+ 1 210.0195 1.21
211.0867 C13H11N2O+ 2 211.0866 0.67
214.013 C9H6F2NOS+ 2 214.0133 -1.25
220.058 C9H9F3NO2+ 2 220.058 0.23
222.0736 C9H11F3NO2+ 2 222.0736 0
234.0195 C9H7F3NOS+ 2 234.0195 0.06
235.0273 C9H8F3NOS+ 2 235.0273 0
236.0818 C14H10N3O+ 2 236.0818 -0.25
252.03 C9H9F3NO2S+ 2 252.0301 -0.2
268.0535 C14H10N3OS+ 2 268.0539 -1.68
293.0888 C15H12F3N2O+ 1 293.0896 -2.64
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
65.0385 1247269.2 7
66.0463 644055.1 3
79.0416 508773.9 2
79.0542 2035221.1 11
80.0493 781925.8 4
81.0573 759925.9 4
92.0495 2745934.5 15
93.0573 617706.2 3
94.0652 673621.6 3
105.0447 435416.3 2
106.0651 13383179 77
107.0729 83326264 483
108.0807 7728657.5 44
109.0523 2648038.5 15
110.06 325079.9 1
118.0652 982871.8 5
119.0604 137635856 798
120.0443 433179.1 2
121.0521 982414 5
122.0058 3058249.5 17
122.06 37063968 214
123.0137 1216931.2 7
124.0393 1325867.1 7
134.0059 1155600.8 6
134.0472 187550.2 1
135.0679 818976.4 4
136.0757 172285856 999
137.0634 1769161.5 10
149.0168 9273983 53
151.0086 35175388 203
152.0164 13547485 78
153.0245 207752.6 1
165.0581 693980.3 4
166.0194 186717 1
170.0409 1020625.6 5
183.0915 485151.2 2
184.0568 590429.4 3
185.0646 3131032 18
190.0474 7655253.5 44
192.063 988007.8 5
194.0418 312624.8 1
204.0631 56620376 328
205.0709 6992354.5 40
208.058 7015878.5 40
210.0197 1545866.6 8
211.0867 386412.2 2
214.013 376536.2 2
220.058 10321019 59
222.0736 4620741 26
234.0195 141044592 817
235.0273 42539808 246
236.0818 836971.2 4
252.03 9902278 57
268.0535 501675.4 2
293.0888 177087.1 1
//
