ACCESSION: MSBNK-Eawag-EQ313705
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 75; 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 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 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: splash10-0pvr-0910000000-3c73fbb04b031d6b077d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.88
65.0385 C5H5+ 2 65.0386 -0.87
66.0464 C5H6+ 2 66.0464 -0.48
67.0416 C4H5N+ 1 67.0417 -1.35
67.0542 C5H7+ 2 67.0542 -0.55
77.0383 CH4FN3+ 2 77.0384 -0.48
78.0337 C5H4N+ 1 78.0338 -1.48
79.0415 C5H5N+ 1 79.0417 -1.4
79.0542 C6H7+ 2 79.0542 -0.84
80.0494 C5H6N+ 1 80.0495 -1.07
80.062 C6H8+ 2 80.0621 -1.15
81.0573 C5H7N+ 1 81.0573 -0.5
90.0339 C6H4N+ 1 90.0338 0.27
92.0494 C6H6N+ 1 92.0495 -0.39
93.0573 C6H7N+ 1 93.0573 -0.33
94.0651 C6H8N+ 1 94.0651 -0.06
95.0365 C5H5NO+ 1 95.0366 -0.48
95.0491 C6H7O+ 2 95.0491 -0.43
96.0027 C5H4S+ 2 96.0028 -0.86
96.0443 C5H6NO+ 1 96.0444 -0.52
99.0138 C4H5NS+ 1 99.0137 0.79
105.0446 C6H5N2+ 1 105.0447 -0.81
106.0651 C7H8N+ 1 106.0651 -0.15
107.0729 C7H9N+ 1 107.073 -0.57
108.0807 C7H10N+ 1 108.0808 -0.89
109.0522 C6H7NO+ 1 109.0522 -0.23
110.0058 C5H4NS+ 1 110.0059 -0.42
110.0401 C6H5FN+ 2 110.0401 0.51
110.06 C6H8NO+ 1 110.06 -0.37
111.0314 C5H5NO2+ 1 111.0315 -0.99
118.0523 C7H6N2+ 1 118.0525 -2.28
118.0651 C8H8N+ 1 118.0651 -0.22
119.0603 C7H7N2+ 1 119.0604 -0.29
120.0444 C7H6NO+ 1 120.0444 0.16
121.0521 C7H7NO+ 1 121.0522 -0.62
122.0058 C6H4NS+ 1 122.0059 -0.55
122.06 C7H8NO+ 1 122.06 -0.66
123.0136 C6H5NS+ 1 123.0137 -0.83
124.0215 C6H6NS+ 1 124.0215 -0.3
124.0392 C6H6NO2+ 1 124.0393 -0.76
124.0759 C7H10NO+ 1 124.0757 1.69
125.0472 C6H7NO2+ 1 125.0471 0.24
134.0059 C7H4NS+ 1 134.0059 0.18
134.0474 C7H6N2O+ 1 134.0475 -0.26
134.0601 C8H8NO+ 1 134.06 0.52
135.0678 C8H9NO+ 1 135.0679 -0.41
136.0757 C8H10NO+ 1 136.0757 -0.22
137.0635 C8H8FN+ 3 137.0635 0.08
140.0506 C7H7FNO+ 1 140.0506 -0.35
142.0463 C7H6F2N+ 2 142.0463 0.48
149.0168 C7H5N2S+ 1 149.0168 -0.1
150.0003 C7H4NOS+ 1 150.0008 -3.07
151.0086 C7H5NOS+ 1 151.0086 -0.31
152.0164 C7H6NOS+ 1 152.0165 -0.47
165.0586 C9H8FNO+ 1 165.0584 0.77
166.0193 C7H6N2OS+ 1 166.0195 -1.24
170.0411 C8H6F2NO+ 1 170.0412 -0.69
183.0918 C12H11N2+ 1 183.0917 0.52
184.0568 C9H8F2NO+ 1 184.0568 -0.2
185.0646 C9H9F2NO+ 1 185.0647 -0.44
190.0473 C8H7F3NO+ 1 190.0474 -0.6
192.0631 C8H9F3NO+ 1 192.0631 -0.13
194.0073 C9H5FNOS+ 2 194.007 1.45
194.0422 C7H7F3NO2+ 1 194.0423 -0.46
204.0631 C9H9F3NO+ 1 204.0631 0.02
205.0709 C9H10F3NO+ 1 205.0709 -0.24
207.0795 C13H9N3+ 3 207.0791 1.94
208.058 C8H9F3NO2+ 1 208.058 -0.14
210.0195 C7H7F3NOS+ 1 210.0195 -0.03
214.0133 C9H6F2NOS+ 1 214.0133 0.1
220.0579 C9H9F3NO2+ 2 220.058 -0.27
222.0734 C9H11F3NO2+ 2 222.0736 -0.9
234.0195 C9H7F3NOS+ 2 234.0195 -0.2
235.0273 C9H8F3NOS+ 2 235.0273 -0.3
236.0816 C14H10N3O+ 2 236.0818 -0.84
252.0298 C9H9F3NO2S+ 2 252.0301 -1.23
268.0537 C14H10N3OS+ 2 268.0539 -0.74
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
53.0385 470877.9 3
65.0385 4356504 31
66.0464 3119888.5 22
67.0416 416051 2
67.0542 925615.4 6
77.0383 170349.2 1
78.0337 207821.5 1
79.0415 1918063 13
79.0542 6690889.5 47
80.0494 3877382 27
80.062 383129.8 2
81.0573 2349662.8 16
90.0339 560934.6 4
92.0494 10269580 73
93.0573 3195733.5 22
94.0651 4026330.5 28
95.0365 374732.3 2
95.0491 716874.8 5
96.0027 1159240.6 8
96.0443 630830.5 4
99.0138 165942.9 1
105.0446 1046869.6 7
106.0651 38183464 273
107.0729 116920032 838
108.0807 33295926 238
109.0522 3409250.5 24
110.0058 430544.4 3
110.0401 200481.2 1
110.06 1329506.6 9
111.0314 206298.6 1
118.0523 407618.4 2
118.0651 1962641.8 14
119.0603 117897664 845
120.0444 1872040.6 13
121.0521 4353143 31
122.0058 8420145 60
122.06 42958620 308
123.0136 6074004 43
124.0215 610910.1 4
124.0392 1442996 10
124.0759 201197.9 1
125.0472 616449.1 4
134.0059 1962055.9 14
134.0474 415424.4 2
134.0601 331586.6 2
135.0678 467965.6 3
136.0757 139289696 999
137.0635 1020838.8 7
140.0506 144834.9 1
142.0463 200735 1
149.0168 5726390 41
150.0003 150585.3 1
151.0086 74842448 536
152.0164 33455394 239
165.0586 381919.1 2
166.0193 213308 1
170.0411 2572248 18
183.0918 549515.8 3
184.0568 510637.7 3
185.0646 774823.4 5
190.0473 6171302 44
192.0631 600249.2 4
194.0073 191392.2 1
194.0422 734818.6 5
204.0631 32941548 236
205.0709 460108.2 3
207.0795 145609.3 1
208.058 3648422.5 26
210.0195 507835 3
214.0133 502314.5 3
220.0579 3501429.2 25
222.0734 372683.2 2
234.0195 74544528 534
235.0273 14719560 105
236.0816 585513.6 4
252.0298 209114.8 1
268.0537 204058.2 1
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