ACCESSION: MSBNK-Eawag-EQ313707
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 120; 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 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 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: splash10-0a4i-6900000000-9474d5b5b8646c57c023
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 -1.11
52.018 C3H2N+ 1 52.0182 -3.37
52.0307 C4H4+ 1 52.0308 -0.22
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.06
53.9975 C2NO+ 1 53.9974 1.48
54.0338 C3H4N+ 1 54.0338 -0.47
55.0178 C3H3O+ 1 55.0178 -0.2
55.0416 C3H5N+ 1 55.0417 -0.56
55.0543 C4H7+ 1 55.0542 0.61
56.0494 C3H6N+ 1 56.0495 -0.99
57.9871 C2H2S+ 1 57.9872 -1.08
62.015 C5H2+ 2 62.0151 -1.48
63.0229 C5H3+ 2 63.0229 -0.9
64.0307 C5H4+ 2 64.0308 -0.18
65.0386 C5H5+ 2 65.0386 -0.1
66.0464 C5H6+ 2 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -0.31
67.0542 C5H7+ 2 67.0542 -0.25
67.9891 C3O2+ 1 67.9893 -1.92
68.0131 C3H2NO+ 1 68.0131 -0.44
68.0494 C4H6N+ 1 68.0495 -0.82
68.9793 C3HS+ 1 68.9793 -0.11
69.0135 C4H2F+ 1 69.0135 0.22
69.9871 C3H2S+ 1 69.9872 -0.46
70.065 C4H8N+ 1 70.0651 -1.94
70.995 C3H3S+ 1 70.995 -0.25
72.0028 C3H4S+ 1 72.0028 -0.87
75.0229 C6H3+ 2 75.0229 -0.35
77.0385 CH4FN3+ 2 77.0384 1.73
78.0338 C5H4N+ 1 78.0338 -0.33
79.0416 C5H5N+ 1 79.0417 -0.51
79.0542 C6H7+ 2 79.0542 -0.46
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 2 81.0335 0.6
81.0573 C5H7N+ 1 81.0573 0.24
81.0699 C6H9+ 2 81.0699 -0.21
81.9871 C4H2S+ 1 81.9872 -0.88
82.995 C4H3S+ 1 82.995 -0.33
83.0291 C5H4F+ 2 83.0292 -0.3
84.0029 C4H4S+ 1 84.0028 1.16
85.9821 C3H2OS+ 1 85.9821 -0.08
90.0339 C6H4N+ 1 90.0338 0.49
91.0416 C6H5N+ 1 91.0417 -0.12
91.0542 C7H7+ 2 91.0542 -0.07
92.0495 C6H6N+ 1 92.0495 0.05
93.0573 C6H7N+ 1 93.0573 0.42
94.0288 C5H4NO+ 1 94.0287 0.32
94.0651 C6H8N+ 1 94.0651 0.05
94.995 C5H3S+ 2 94.995 0.03
95.0366 C5H5NO+ 1 95.0366 0.16
95.0491 C6H7O+ 2 95.0491 -0.01
96.0028 C5H4S+ 2 96.0028 -0.13
96.0444 C5H6NO+ 1 96.0444 -0.21
97.0106 C5H5S+ 2 97.0106 -0.08
99.0137 C4H5NS+ 1 99.0137 -0.02
100.0216 C4H6NS+ 1 100.0215 0.73
104.0495 C7H6N+ 1 104.0495 0.14
105.0447 C6H5N2+ 1 105.0447 0.24
106.0651 C7H8N+ 1 106.0651 0.04
107.0729 C7H9N+ 1 107.073 -0.19
108.0807 C7H10N+ 1 108.0808 -0.42
109.0522 C6H7NO+ 1 109.0522 -0.05
110.0059 C5H4NS+ 1 110.0059 -0.15
110.06 C6H8NO+ 1 110.06 -0.09
111.0011 C4H3N2S+ 1 111.0011 -0.05
111.0315 C5H5NO2+ 1 111.0315 0.54
112.0394 C5H6NO2+ 1 112.0393 1.12
117.0573 C8H7N+ 1 117.0573 0.34
118.0524 C7H6N2+ 1 118.0525 -1.35
118.0651 C8H8N+ 1 118.0651 -0.3
119.0604 C7H7N2+ 1 119.0604 0.38
120.0444 C7H6NO+ 1 120.0444 0.25
121.0521 C7H7NO+ 1 121.0522 -0.7
122.0059 C6H4NS+ 1 122.0059 -0.14
122.06 C7H8NO+ 1 122.06 -0.17
123.0137 C6H5NS+ 1 123.0137 -0.26
124.0216 C6H6NS+ 1 124.0215 0.27
124.0758 C7H10NO+ 1 124.0757 1.13
125.0472 C6H7NO2+ 1 125.0471 0.32
126.0714 C7H9FN+ 2 126.0714 0.37
127.0262 C3H7F2NS+ 1 127.0262 0.02
127.9926 C5H4O2S+ 2 127.9927 -0.01
134.0059 C7H4NS+ 1 134.0059 -0.35
134.0473 C7H6N2O+ 1 134.0475 -1.3
136.0213 C7H6NS+ 1 136.0215 -1.52
136.0558 C8H7FN+ 2 136.0557 0.41
136.0757 C8H10NO+ 1 136.0757 0.07
140.0499 C10H6N+ 1 140.0495 2.82
142.0461 C7H6F2N+ 2 142.0463 -1.49
149.017 C7H5N2S+ 1 149.0168 1.24
150.0008 C7H4NOS+ 1 150.0008 -0.21
151.0086 C7H5NOS+ 1 151.0086 0.09
152.0164 C7H6NOS+ 1 152.0165 -0.14
162.0523 C7H7F3N+ 2 162.0525 -1.11
168.0683 C11H8N2+ 1 168.0682 0.48
170.0412 C8H6F2NO+ 1 170.0412 0.25
181.0759 C12H9N2+ 1 181.076 -0.63
190.0476 C8H7F3NO+ 1 190.0474 0.87
204.0633 C9H9F3NO+ 1 204.0631 1.15
207.079 C13H9N3+ 1 207.0791 -0.28
234.0196 C9H7F3NOS+ 1 234.0195 0.62
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
50.0151 1302462.5 13
51.0229 890181.8 9
52.018 103360 1
52.0307 368477 3
53.0022 1226901.5 12
53.0386 5030316 52
53.9975 125822 1
54.0338 988679.1 10
55.0178 464407.8 4
55.0416 104014.9 1
55.0543 128471.6 1
56.0494 200081.1 2
57.9871 540779.8 5
62.015 97486.4 1
63.0229 1640172.5 17
64.0307 163908.4 1
65.0386 39714348 415
66.0464 11415798 119
67.0416 2771017.5 28
67.0542 8392053 87
67.9891 110199.5 1
68.0131 139717.9 1
68.0494 1152135.2 12
68.9793 624273.9 6
69.0135 122093.1 1
69.9871 3878070.2 40
70.065 618872.5 6
70.995 425833.7 4
72.0028 474883.8 4
75.0229 183423 1
77.0385 2547234 26
78.0338 3390273.2 35
79.0416 8326272.5 87
79.0542 20518100 214
80.0494 21237068 222
81.0335 136598.8 1
81.0573 1203418.4 12
81.0699 534335.9 5
81.9871 383525.2 4
82.995 646456 6
83.0291 187072.4 1
84.0029 96849.2 1
85.9821 411434.3 4
90.0339 1116906.1 11
91.0416 2048610.9 21
91.0542 444825.5 4
92.0495 39999340 418
93.0573 11546041 120
94.0288 703288 7
94.0651 9457731 98
94.995 3218769 33
95.0366 1589720.1 16
95.0491 6608112 69
96.0028 13167226 137
96.0444 7908973.5 82
97.0106 4323772.5 45
99.0137 589899.1 6
100.0216 152002.9 1
104.0495 485784.2 5
105.0447 4144752 43
106.0651 95483992 999
107.0729 40298540 421
108.0807 57508940 601
109.0522 637099.1 6
110.0059 4554511 47
110.06 8521861 89
111.0011 380886 3
111.0315 1094037.2 11
112.0394 157411.1 1
117.0573 168233.7 1
118.0524 1392853.4 14
118.0651 953603.3 9
119.0604 30589624 320
120.0444 4775619 49
121.0521 1060537.8 11
122.0059 8698044 91
122.06 7631679.5 79
123.0137 19779534 206
124.0216 2706281.2 28
124.0758 471312.4 4
125.0472 954487.9 9
126.0714 152136 1
127.0262 137900.6 1
127.9926 819044.7 8
134.0059 1726073.9 18
134.0473 201628.8 2
136.0213 725705.8 7
136.0558 509627.8 5
136.0757 9991912 104
140.0499 102726.8 1
142.0461 145169.5 1
149.017 193291.5 2
150.0008 1272072.5 13
151.0086 21939252 229
152.0164 10907531 114
162.0523 127149.9 1
168.0683 155577.4 1
170.0412 510939.3 5
181.0759 384084.6 4
190.0476 112452.8 1
204.0633 133158.9 1
207.079 420243.3 4
234.0196 1794719 18
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