ACCESSION: MSBNK-Eawag-EQ313708
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0aor-9400000000-1533765e29fdaabcfcfe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 0.47
52.0307 C4H4+ 1 52.0308 -0.03
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.25
53.9974 C2NO+ 1 53.9974 -0.74
54.0338 C3H4N+ 1 54.0338 0.08
54.0463 C4H6+ 1 54.0464 -0.95
55.0179 C3H3O+ 1 55.0178 0.16
55.0416 C3H5N+ 1 55.0417 -0.01
55.0543 C4H7+ 1 55.0542 0.97
56.0495 C3H6N+ 1 56.0495 0.08
57.0135 C3H2F+ 1 57.0135 0.09
57.9872 C2H2S+ 1 57.9872 0.13
58.9949 C2H3S+ 1 58.995 -1.65
62.0151 C5H2+ 2 62.0151 -0.67
63.0229 C5H3+ 2 63.0229 -0.26
64.0182 C4H2N+ 1 64.0182 0.85
64.0307 C5H4+ 2 64.0308 -0.34
65.0386 C5H5+ 2 65.0386 -0.1
66.0338 C4H4N+ 1 66.0338 0.22
66.0464 C5H6+ 2 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -0.31
67.0542 C5H7+ 2 67.0542 -0.25
67.9892 C3O2+ 1 67.9893 -0.45
68.0131 C3H2NO+ 1 68.0131 -0.15
68.0494 C4H6N+ 1 68.0495 -0.52
68.9793 C3HS+ 1 68.9793 -0.4
69.0135 C4H2F+ 1 69.0135 0.22
69.9871 C3H2S+ 1 69.9872 -0.32
70.0287 C3H4NO+ 1 70.0287 -0.15
70.0651 C4H8N+ 1 70.0651 -0.65
70.9949 C3H3S+ 1 70.995 -0.95
71.9901 C2H2NS+ 1 71.9902 -2.17
72.0027 C3H4S+ 1 72.0028 -1.15
75.0229 C6H3+ 2 75.0229 -0.22
76.0182 C5H2N+ 1 76.0182 0.59
77.0385 CH4FN3+ 2 77.0384 1.73
78.0338 C5H4N+ 1 78.0338 -0.33
78.0463 C6H6+ 2 78.0464 -0.92
79.0416 C5H5N+ 1 79.0417 -0.64
79.0542 C6H7+ 2 79.0542 -0.46
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 2 81.0335 -0.01
81.0573 C5H7N+ 1 81.0573 0.24
81.0698 C6H9+ 2 81.0699 -0.58
81.9872 C4H2S+ 1 81.9872 0.34
82.995 C4H3S+ 1 82.995 -0.33
83.9903 C3H2NS+ 1 83.9902 0.52
84.0026 C4H4S+ 1 84.0028 -2.29
89.0385 C7H5+ 2 89.0386 -0.41
90.0339 C6H4N+ 1 90.0338 1.05
91.0416 C6H5N+ 1 91.0417 -0.12
91.0543 C7H7+ 2 91.0542 0.81
92.0495 C6H6N+ 1 92.0495 0.05
93.0573 C6H7N+ 1 93.0573 0.42
94.0288 C5H4NO+ 1 94.0287 0.64
94.0652 C6H8N+ 1 94.0651 0.26
94.995 C5H3S+ 2 94.995 -0.08
95.0366 C5H5NO+ 1 95.0366 0.37
95.0491 C6H7O+ 2 95.0491 -0.01
95.9902 C4H2NS+ 1 95.9902 -0.17
96.0028 C5H4S+ 2 96.0028 -0.34
96.0444 C5H6NO+ 1 96.0444 -0.21
97.0107 C5H5S+ 2 97.0106 0.13
98.006 C4H4NS+ 1 98.0059 0.85
99.0137 C4H5NS+ 1 99.0137 -0.52
100.0214 C4H6NS+ 1 100.0215 -1.57
102.0337 C7H4N+ 1 102.0338 -1.33
104.0496 C7H6N+ 1 104.0495 1.2
105.0447 C6H5N2+ 1 105.0447 0.15
106.0651 C7H8N+ 1 106.0651 -0.05
107.0729 C7H9N+ 1 107.073 -0.19
108.0807 C7H10N+ 1 108.0808 -0.42
109.0523 C6H7NO+ 1 109.0522 0.59
110.0059 C5H4NS+ 1 110.0059 -0.06
110.06 C6H8NO+ 1 110.06 -0.37
111.0011 C4H3N2S+ 1 111.0011 -0.77
111.0315 C5H5NO2+ 1 111.0315 -0.09
112.0393 C5H6NO2+ 1 112.0393 0.05
117.0447 C7H5N2+ 1 117.0447 -0.04
117.0574 C8H7N+ 1 117.0573 0.59
118.0524 C7H6N2+ 1 118.0525 -1.01
118.0651 C8H8N+ 1 118.0651 0.04
119.0604 C7H7N2+ 1 119.0604 0.3
120.0444 C7H6NO+ 1 120.0444 0.16
122.0058 C6H4NS+ 1 122.0059 -0.55
122.06 C7H8NO+ 1 122.06 -0.25
123.0137 C6H5NS+ 1 123.0137 -0.34
124.0215 C6H6NS+ 1 124.0215 -0.05
125.0471 C6H7NO2+ 1 125.0471 -0.4
127.0265 C3H7F2NS+ 1 127.0262 2.77
127.9926 C5H4O2S+ 2 127.9927 -0.25
134.006 C7H4NS+ 1 134.0059 1
136.0214 C7H6NS+ 1 136.0215 -0.78
136.0556 C8H7FN+ 3 136.0557 -1.13
136.0756 C8H10NO+ 1 136.0757 -0.37
150.0007 C7H4NOS+ 1 150.0008 -0.54
151.0086 C7H5NOS+ 1 151.0086 0.03
152.0164 C7H6NOS+ 1 152.0165 -0.53
168.0685 C11H8N2+ 1 168.0682 1.49
179.0605 C12H7N2+ 1 179.0604 0.48
181.0756 C12H9N2+ 1 181.076 -2.4
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
50.0151 3290305.5 50
51.0229 3683965.2 56
52.0182 503464.7 7
52.0307 1038499.7 15
53.0022 2521669.8 38
53.0386 9022375 137
53.9974 179404.4 2
54.0338 1250911.1 19
54.0463 122735.3 1
55.0179 732935.7 11
55.0416 197664.7 3
55.0543 147982.1 2
56.0495 398626.2 6
57.0135 316549.8 4
57.9872 408268.2 6
58.9949 83797.9 1
62.0151 144375 2
63.0229 3585243.8 54
64.0182 297648.9 4
64.0307 1006804.4 15
65.0386 54939496 839
66.0338 586550.1 8
66.0464 9108361 139
67.0416 5844024.5 89
67.0542 5996526.5 91
67.9892 306473.3 4
68.0131 311869.1 4
68.0494 1397947.4 21
68.9793 2116417 32
69.0135 150073.7 2
69.9871 6668397 101
70.0287 492970.2 7
70.0651 704834.5 10
70.9949 651032.2 9
71.9901 396022.1 6
72.0027 350062.8 5
75.0229 541321 8
76.0182 91899.1 1
77.0385 4828619 73
78.0338 7406945.5 113
78.0463 520059.6 7
79.0416 6591114 100
79.0542 23565956 360
80.0494 20942274 320
81.0335 525052.6 8
81.0573 324168.3 4
81.0698 523593.2 8
81.9872 503423.3 7
82.995 954765.4 14
83.9903 98986.5 1
84.0026 88447.6 1
89.0385 636863.8 9
90.0339 970551.9 14
91.0416 4786718.5 73
91.0543 790158.8 12
92.0495 29067734 444
93.0573 8960638 136
94.0288 439960 6
94.0652 3891992 59
94.995 5291722.5 80
95.0366 1395725.2 21
95.0491 14158990 216
95.9902 777758.1 11
96.0028 10976229 167
96.0444 12850899 196
97.0107 4564260.5 69
98.006 142170.6 2
99.0137 462569.4 7
100.0214 170219.4 2
102.0337 92658 1
104.0496 664295.4 10
105.0447 6628181.5 101
106.0651 65360992 999
107.0729 12851689 196
108.0807 18317144 279
109.0523 97633.4 1
110.0059 2319290.2 35
110.06 6304463 96
111.0011 353724.6 5
111.0315 849569.3 12
112.0393 378671.5 5
117.0447 77939.3 1
117.0574 172092.1 2
118.0524 1328317.1 20
118.0651 122880.8 1
119.0604 5928779.5 90
120.0444 2013104.4 30
122.0058 3885635.2 59
122.06 1266518.1 19
123.0137 7856885 120
124.0215 645675.9 9
125.0471 348446.2 5
127.0265 334002.3 5
127.9926 849235 12
134.006 912915.4 13
136.0214 468696.6 7
136.0556 117839 1
136.0756 524485.2 8
150.0007 491195.1 7
151.0086 3193785.2 48
152.0164 1205635.6 18
168.0685 91666.9 1
179.0605 121296.4 1
181.0756 173351 2
//
