ACCESSION: MSBNK-UoB-XB000400
RECORD_TITLE: Lansoprazole; LC-ESI-FT; MS2; CE: 20,40,130%; R=30000; [M+H]+
DATE: 2022.11.08
AUTHORS: Tara J. Bowen, University of Birmingham, UK
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Reference standard
COMMENT: INTERNAL_ID 6326
CH$NAME: Lansoprazole
CH$NAME: 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole
CH$COMPOUND_CLASS: Non-Natural Product; Pharmaceutical drug
CH$FORMULA: C16H14F3N3O2S
CH$EXACT_MASS: 369.0759
CH$SMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)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: KEGG
D00355
CH$LINK: PUBCHEM
CID:3883
CH$LINK: INCHIKEY
MJIHNNLFOKEZEW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3746
AC$INSTRUMENT: Vanquish Horizon UHPLC Thermo Scientific; Orbitrap ID-X Tribrid MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$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 20,40,130% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 2.1 min, 85:15 at 4.1 min, 50/50 at 7.1 min, 5/95 at 10.1 min, 5/95 at 11 min, 99/1 at 11.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.008 min
MS$FOCUSED_ION: BASE_PEAK 370.0831
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$DATA_PROCESSING: WHOLE RMassBank 3.8.0
PK$SPLASH: splash10-1000-2980000000-a0b601d71784fde5f3bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0307 C4H4+ 1 52.0308 -1.07
53.0021 C3HO+ 1 53.0022 -0.88
53.0385 C4H5+ 1 53.0386 -1.18
63.0229 C5H3+ 2 63.0229 -0.87
65.0385 C5H5+ 2 65.0386 -1.07
66.0463 C5H6+ 2 66.0464 -1.18
67.0416 C4H5N+ 1 67.0417 -1.03
67.0542 C5H7+ 2 67.0542 -1.13
68.9793 C3HS+ 1 68.9793 -0.89
69.9871 C3H2S+ 1 69.9872 -0.57
77.0385 C6H5+ 2 77.0386 -0.7
78.0338 C5H4N+ 1 78.0338 -0.51
79.0416 C5H5N+ 1 79.0417 -0.12
79.0542 C6H7+ 2 79.0542 -0.88
80.0494 C5H6N+ 1 80.0495 -0.61
91.0416 C6H5N+ 1 91.0417 -0.37
92.0494 C6H6N+ 1 92.0495 -0.31
93.0529 CH7N3O2+ 1 93.0533 -4.15
93.0573 C6H7N+ 1 93.0573 -0.36
94.0651 C6H8N+ 1 94.0651 -0.24
94.995 C5H3S+ 2 94.995 0.37
95.0491 C6H7O+ 2 95.0491 -0.33
96.0027 C5H4S+ 2 96.0028 -0.83
96.0444 C5H6NO+ 1 96.0444 -0.3
97.0107 C5H5S+ 2 97.0106 0.22
97.9986 C2N3O2+ 1 97.9985 0.74
99.0064 C2HN3O2+ 1 99.0063 0.3
105.0447 C6H5N2+ 1 105.0447 -0.28
106.065 C7H8N+ 1 106.0651 -0.87
107.0687 C2H9N3O2+ 1 107.0689 -2.45
107.0729 C7H9N+ 1 107.073 -0.93
108.0763 C2H10N3O2+ 1 108.0768 -4.15
108.0769 C2H10N3O2+ 1 108.0768 1.14
108.0807 C7H10N+ 1 108.0808 -0.78
109.0841 C2H11N3O2+ 1 109.0846 -4.29
110.0059 C5H4NS+ 1 110.0059 -0.15
110.06 C6H8NO+ 1 110.06 -0.24
118.0526 C7H6N2+ 1 118.0525 0.4
118.0652 C8H8N+ 1 118.0651 0.82
119.0603 C7H7N2+ 1 119.0604 -0.3
120.0445 C7H6NO+ 1 120.0444 0.84
120.0578 F2H8N3O2+ 2 120.0579 -0.75
121.067 C3H11N3S+ 1 121.0668 1.76
122.0059 C6H4NS+ 1 122.0059 0.12
122.06 C7H8NO+ 1 122.06 -0.42
123.0137 C6H5NS+ 1 123.0137 -0.21
136.0757 C8H10NO+ 1 136.0757 0.05
137.0791 CH13F2N3S+ 2 137.0793 -1.07
138.0819 C4H14N2OS+ 1 138.0821 -1.77
149.0168 C7H5N2S+ 1 149.0168 0.1
151.0087 C7H5NOS+ 1 151.0086 0.68
151.0325 C7H7N2S+ 1 151.0324 0.24
152.0166 C7H6NOS+ 1 152.0165 1.1
153.0044 C7H4FNS+ 1 153.0043 0.79
185.0647 C9H9F2NO+ 1 185.0647 0.37
190.0472 C8H7F3NO+ 2 190.0474 -1.2
204.0631 C9H9F3NO+ 1 204.0631 0.14
205.0708 C9H10F3NO+ 1 205.0709 -0.37
206.0743 C10H12N3S+ 3 206.0746 -1.77
207.0769 C5H14F3N2OS+ 2 207.0773 -1.94
220.0581 C9H9F3NO2+ 2 220.058 0.7
221.0616 C10H11N3OS+ 2 221.0617 -0.68
222.0633 C8H12F2N2OS+ 1 222.0633 -0.1
222.0739 C9H11F3NO2+ 2 222.0736 1.06
223.0772 C10H13N3OS+ 2 223.0774 -0.75
234.0197 C9H7F3NOS+ 1 234.0195 0.75
235.0231 C15H3F2N+ 4 235.0228 1.2
235.026 C12H7F2NS+ 1 235.0262 -0.71
236.0154 C14H6NOS+ 1 236.0165 -4.31
236.0261 C10H4F2N3O2+ 3 236.0266 -2.25
237.0218 C14H4FNO2+ 1 237.0221 -1.25
252.0302 C9H9F3NO2S+ 1 252.0301 0.47
253.0334 C15H5F2NO+ 2 253.0334 -0.01
254.0261 C14H8NO2S+ 1 254.027 -3.56
255.0294 C15H4F3N+ 3 255.029 1.31
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
52.0307 59516.3 7
53.0021 112216.9 14
53.0385 124655.3 15
63.0229 82368 10
65.0385 847683.8 106
66.0463 210279.8 26
67.0416 85342.1 10
67.0542 148827.7 18
68.9793 56851.4 7
69.9871 164709.8 20
77.0385 157059.2 19
78.0338 117555.5 14
79.0416 230662.7 28
79.0542 410809.4 51
80.0494 533440.4 66
91.0416 78069.4 9
92.0494 728978.8 91
93.0529 68630.1 8
93.0573 212057.3 26
94.0651 142381.2 17
94.995 129928.7 16
95.0491 357081 44
96.0027 324016.2 40
96.0444 253357.7 31
97.0107 148743.2 18
97.9986 113798 14
99.0064 40423.4 5
105.0447 110931.9 13
106.065 2008513.9 251
107.0687 194764.8 24
107.0729 1086469.9 136
108.0763 112078.4 14
108.0769 115349.9 14
108.0807 913694.2 114
109.0841 78202.1 9
110.0059 122938.2 15
110.06 177406.1 22
118.0526 79209.6 9
118.0652 59773.1 7
119.0603 7973454 999
120.0445 95712.6 11
120.0578 57025.2 7
121.067 150994.2 18
122.0059 389948.5 48
122.06 92015.2 11
123.0137 412512.2 51
136.0757 2662320.2 333
137.0791 282835 35
138.0819 59974.2 7
149.0168 434101.3 54
151.0087 333172.8 41
151.0325 60409.4 7
152.0166 131874.3 16
153.0044 89346.6 11
185.0647 83334.8 10
190.0472 73025.3 9
204.0631 587608.1 73
205.0708 2505492.8 313
206.0743 254613.6 31
207.0769 114778.1 14
220.0581 1235107.9 154
221.0616 124316.8 15
222.0633 59339.9 7
222.0739 333160.1 41
223.0772 36148.5 4
234.0197 1602537.1 200
235.0231 116290.1 14
235.026 300585.1 37
236.0154 607738.4 76
236.0261 51822.5 6
237.0218 122160.5 15
252.0302 6959110 871
253.0334 721894.4 90
254.0261 2397171.2 300
255.0294 280602 35
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