ACCESSION: MSBNK-Eawag-EQ313706
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-1900000000-731f4b8d7ac3ecfe924e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0227 C4H3+ 1 51.0229 -4.05
52.0308 C4H4+ 1 52.0308 0.16
53.0022 C3HO+ 1 53.0022 0.36
53.0385 C4H5+ 1 53.0386 -0.69
54.0338 C3H4N+ 1 54.0338 -0.66
55.0178 C3H3O+ 1 55.0178 -1.29
55.0416 C3H5N+ 1 55.0417 -0.56
57.9872 C2H2S+ 1 57.9872 0.82
63.0228 C5H3+ 2 63.0229 -1.53
65.0385 C5H5+ 2 65.0386 -0.56
66.0464 C5H6+ 2 66.0464 -0.63
67.0416 C4H5N+ 1 67.0417 -0.9
67.0542 C5H7+ 2 67.0542 -0.55
68.0494 C4H6N+ 1 68.0495 -0.67
68.9792 C3HS+ 1 68.9793 -2.86
69.9871 C3H2S+ 1 69.9872 -0.89
72.0027 C3H4S+ 1 72.0028 -1.7
77.0384 CH4FN3+ 2 77.0384 0.56
78.0338 C5H4N+ 1 78.0338 -0.2
78.0464 C6H6+ 2 78.0464 0.49
79.0416 C5H5N+ 1 79.0417 -0.77
79.0542 C6H7+ 2 79.0542 -0.72
80.0494 C5H6N+ 1 80.0495 -1.07
80.062 C6H8+ 2 80.0621 -1.15
81.0573 C5H7N+ 1 81.0573 -0.25
81.0698 C6H9+ 2 81.0699 -0.45
83.0291 C5H4F+ 2 83.0292 -0.42
90.0339 C6H4N+ 1 90.0338 0.72
91.0417 C6H5N+ 1 91.0417 0.1
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 0.1
94.0651 C6H8N+ 1 94.0651 -0.17
94.995 C5H3S+ 2 94.995 0.03
95.0365 C5H5NO+ 1 95.0366 -0.37
95.0491 C6H7O+ 2 95.0491 -0.12
96.0028 C5H4S+ 2 96.0028 -0.55
96.0443 C5H6NO+ 1 96.0444 -0.42
97.0107 C5H5S+ 2 97.0106 0.23
99.0137 C4H5NS+ 1 99.0137 0.09
104.0493 C7H6N+ 1 104.0495 -1.4
105.0447 C6H5N2+ 1 105.0447 0.15
106.0651 C7H8N+ 1 106.0651 -0.05
107.0729 C7H9N+ 1 107.073 -0.47
108.0807 C7H10N+ 1 108.0808 -0.79
109.0523 C6H7NO+ 1 109.0522 0.5
110.0058 C5H4NS+ 1 110.0059 -1.06
110.0401 C6H5FN+ 2 110.0401 0.33
110.06 C6H8NO+ 1 110.06 -0.55
111.0314 C5H5NO2+ 1 111.0315 -0.36
117.0573 C8H7N+ 1 117.0573 0.17
118.0522 C7H6N2+ 1 118.0525 -3.22
118.0651 C8H8N+ 2 118.0651 -0.56
119.0604 C7H7N2+ 1 119.0604 -0.04
120.0444 C7H6NO+ 1 120.0444 0.08
121.0521 C7H7NO+ 1 121.0522 -0.54
122.0058 C6H4NS+ 1 122.0059 -0.46
122.06 C7H8NO+ 1 122.06 -0.49
123.0136 C6H5NS+ 1 123.0137 -0.58
124.0215 C6H6NS+ 1 124.0215 -0.05
124.0394 C6H6NO2+ 1 124.0393 1.09
124.0758 C7H10NO+ 1 124.0757 1.13
125.0471 C6H7NO2+ 1 125.0471 -0.48
126.0713 C7H9FN+ 2 126.0714 -0.43
127.0259 C3H7F2NS+ 1 127.0262 -1.8
127.9926 C5H4O2S+ 2 127.9927 -0.01
134.0059 C7H4NS+ 1 134.0059 0.18
134.0474 C7H6N2O+ 1 134.0475 -0.48
134.0598 C8H8NO+ 1 134.06 -1.79
135.068 C8H9NO+ 1 135.0679 1
136.0757 C8H10NO+ 1 136.0757 -0.15
137.0635 C8H8FN+ 3 137.0635 -0.21
140.0505 C7H7FNO+ 1 140.0506 -1.06
142.0465 C7H6F2N+ 2 142.0463 1.25
149.0169 C7H5N2S+ 1 149.0168 0.37
150.0008 C7H4NOS+ 1 150.0008 -0.41
151.0086 C7H5NOS+ 1 151.0086 -0.17
152.0164 C7H6NOS+ 1 152.0165 -0.47
162.0526 C7H7F3N+ 2 162.0525 0.55
165.0246 C8H7NOS+ 1 165.0243 1.66
168.0686 C11H8N2+ 2 168.0682 2.44
170.0411 C8H6F2NO+ 1 170.0412 -0.57
183.0916 C12H11N2+ 1 183.0917 -0.35
184.0568 C9H8F2NO+ 1 184.0568 -0.36
190.0474 C8H7F3NO+ 1 190.0474 -0.18
192.0631 C8H9F3NO+ 1 192.0631 -0.08
194.0421 C7H7F3NO2+ 2 194.0423 -1.03
204.0631 C9H9F3NO+ 1 204.0631 -0.12
207.0791 C13H9N3+ 1 207.0791 -0.14
208.0579 C8H9F3NO2+ 1 208.058 -0.38
214.0134 C9H6F2NOS+ 2 214.0133 0.81
220.0581 C9H9F3NO2+ 2 220.058 0.46
234.0195 C9H7F3NOS+ 2 234.0195 -0.07
235.0273 C9H8F3NOS+ 2 235.0273 0.08
236.0817 C14H10N3O+ 2 236.0818 -0.76
268.0533 C14H11F3S+ 2 268.0528 1.76
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
51.0227 277213.1 2
52.0308 109711.6 1
53.0022 195221.9 1
53.0385 1299271.6 12
54.0338 214882.8 1
55.0178 215458.9 1
55.0416 131914.9 1
57.9872 119457.8 1
63.0228 627952.2 5
65.0385 13225275 122
66.0464 7701749 71
67.0416 1259752.6 11
67.0542 3422534.8 31
68.0494 188540.5 1
68.9792 136329.4 1
69.9871 564000 5
72.0027 178477 1
77.0384 1087012.9 10
78.0338 513131.1 4
78.0464 120846.9 1
79.0416 5364584 49
79.0542 13502302 125
80.0494 9909804 91
80.062 607882.3 5
81.0573 2616395.5 24
81.0698 197415.1 1
83.0291 149478.7 1
90.0339 1035126.6 9
91.0417 580531.9 5
92.0494 26991710 249
93.0573 7974600.5 73
94.0651 10221219 94
94.995 520728.8 4
95.0365 1029886.3 9
95.0491 2503569 23
96.0028 5371812 49
96.0443 1780665.9 16
97.0107 1440988.2 13
99.0137 449173.5 4
104.0493 583049.2 5
105.0447 2155558.5 19
106.0651 74526216 689
107.0729 107903096 999
108.0807 72261840 669
109.0523 2568190.5 23
110.0058 1459754 13
110.0401 669196.8 6
110.06 4041413 37
111.0314 435634.8 4
117.0573 376633.5 3
118.0522 861341.8 7
118.0651 1739169.5 16
119.0604 91833688 850
120.0444 4305675.5 39
121.0521 6484021 60
122.0058 11562474 107
122.06 32685146 302
123.0136 17914562 165
124.0215 2625254.5 24
124.0394 809677 7
124.0758 173222.1 1
125.0471 1007290.9 9
126.0713 121130 1
127.0259 121258.2 1
127.9926 168464.2 1
134.0059 1740967 16
134.0474 572603.9 5
134.0598 201455.1 1
135.068 185342.5 1
136.0757 82284800 761
137.0635 457113.7 4
140.0505 133635.2 1
142.0465 474055.4 4
149.0169 2517197.8 23
150.0008 603757.8 5
151.0086 75423200 698
152.0164 36467608 337
162.0526 635274.8 5
165.0246 196128.1 1
168.0686 190917 1
170.0411 3178732.2 29
183.0916 508661.5 4
184.0568 642007.8 5
190.0474 2442579.2 22
192.0631 356410.2 3
194.0421 221775 2
204.0631 10103335 93
207.0791 422514.9 3
208.0579 1561429 14
214.0134 129691.7 1
220.0581 1209674.9 11
234.0195 30444696 281
235.0273 2201918.5 20
236.0817 398311.2 3
268.0533 120666.3 1
//
