ACCESSION: MSBNK-Eawag-EQ313709
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-066s-9200000000-1a1318476ca6543b3482
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.37
  51.023 C4H3+ 1 51.0229 0.46
  52.0182 C3H2N+ 1 52.0182 0.47
  52.0308 C4H4+ 1 52.0308 0.55
  53.0022 C3HO+ 1 53.0022 0.36
  53.0386 C4H5+ 1 53.0386 0.25
  53.9975 C2NO+ 1 53.9974 0.74
  54.0338 C3H4N+ 1 54.0338 0.27
  54.0464 C4H6+ 1 54.0464 -0.77
  55.0179 C3H3O+ 1 55.0178 0.16
  55.0416 C3H5N+ 1 55.0417 -0.92
  55.0542 C4H7+ 1 55.0542 -0.85
  56.0495 C3H6N+ 1 56.0495 -0.28
  57.0135 C3H2F+ 1 57.0135 0.44
  57.9871 C2H2S+ 1 57.9872 -0.39
  58.9951 C2H3S+ 1 58.995 1.06
  62.0151 C5H2+ 2 62.0151 -0.35
  63.0229 C5H3+ 2 63.0229 -0.26
  64.0182 C4H2N+ 1 64.0182 -0.24
  64.0307 C5H4+ 2 64.0308 -0.02
  65.0386 C5H5+ 2 65.0386 -0.1
  66.0338 C4H4N+ 1 66.0338 -0.84
  66.0464 C5H6+ 2 66.0464 -0.18
  67.0416 C4H5N+ 1 67.0417 -0.31
  67.0542 C5H7+ 2 67.0542 -0.1
  67.9892 C3O2+ 1 67.9893 -0.6
  68.0131 C3H2NO+ 1 68.0131 0
  68.0494 C4H6N+ 1 68.0495 -1.11
  68.9793 C3HS+ 1 68.9793 -0.4
  69.9871 C3H2S+ 1 69.9872 -0.32
  70.0288 C3H4NO+ 1 70.0287 0.14
  70.0651 C4H8N+ 1 70.0651 -0.37
  70.995 C3H3S+ 1 70.995 0.32
  71.9902 C2H2NS+ 1 71.9902 -0.92
  72.0028 C3H4S+ 1 72.0028 0.1
  75.0229 C6H3+ 2 75.0229 -0.89
  76.0181 C5H2N+ 1 76.0182 -1.52
  77.0385 CH4FN3+ 2 77.0384 1.6
  78.0338 C5H4N+ 1 78.0338 -0.33
  78.0464 C6H6+ 2 78.0464 0.24
  79.0416 C5H5N+ 1 79.0417 -0.39
  79.0542 C6H7+ 2 79.0542 -0.46
  80.0494 C5H6N+ 1 80.0495 -0.69
  81.0335 C5H5O+ 2 81.0335 -0.51
  81.0573 C5H7N+ 1 81.0573 -0.13
  81.0699 C6H9+ 2 81.0699 0.53
  81.9872 C4H2S+ 1 81.9872 0.46
  82.9949 C4H3S+ 1 82.995 -0.81
  83.0292 C5H4F+ 2 83.0292 -0.06
  83.9903 C3H2NS+ 1 83.9902 1.11
  84.0029 C4H4S+ 1 84.0028 0.56
  89.0385 C7H5+ 2 89.0386 -0.75
  90.0338 C6H4N+ 1 90.0338 -0.06
  91.0417 C6H5N+ 1 91.0417 0.21
  91.0543 C7H7+ 2 91.0542 0.59
  92.0495 C6H6N+ 1 92.0495 0.05
  93.0573 C6H7N+ 1 93.0573 0.32
  94.0288 C5H4NO+ 1 94.0287 0.53
  94.0652 C6H8N+ 1 94.0651 0.36
  94.995 C5H3S+ 2 94.995 0.03
  95.0366 C5H5NO+ 1 95.0366 0.58
  95.0491 C6H7O+ 2 95.0491 -0.01
  95.9903 C4H2NS+ 1 95.9902 0.14
  96.0028 C5H4S+ 2 96.0028 -0.13
  96.0444 C5H6NO+ 1 96.0444 -0.21
  97.0106 C5H5S+ 2 97.0106 0.02
  99.0138 C4H5NS+ 1 99.0137 0.29
  102.0337 C7H4N+ 1 102.0338 -1.03
  104.0494 C7H6N+ 1 104.0495 -0.25
  105.0448 C6H5N2+ 1 105.0447 0.34
  106.0651 C7H8N+ 1 106.0651 0.04
  107.0729 C7H9N+ 1 107.073 -0.47
  108.0807 C7H10N+ 1 108.0808 -0.42
  110.006 C5H4NS+ 1 110.0059 0.67
  110.0601 C6H8NO+ 1 110.06 0.09
  111.0011 C4H3N2S+ 1 111.0011 -0.14
  111.0315 C5H5NO2+ 1 111.0315 0.18
  112.0392 C5H6NO2+ 1 112.0393 -0.76
  117.0448 C7H5N2+ 1 117.0447 1.07
  117.0571 C8H7N+ 2 117.0573 -1.29
  118.0525 C7H6N2+ 1 118.0525 -0.25
  119.0604 C7H7N2+ 1 119.0604 0.04
  120.0446 C7H6NO+ 1 120.0444 1.5
  122.0059 C6H4NS+ 1 122.0059 -0.05
  123.0137 C6H5NS+ 1 123.0137 -0.5
  127.0265 C3H7F2NS+ 1 127.0262 2.61
  127.9926 C5H4O2S+ 2 127.9927 -0.25
  134.0059 C7H4NS+ 1 134.0059 -0.12
  136.0214 C7H6NS+ 1 136.0215 -0.86
  140.0496 C10H6N+ 1 140.0495 0.89
  151.0088 C7H5NOS+ 1 151.0086 0.82
  179.0605 C12H7N2+ 1 179.0604 0.76
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  50.0151 6511718.5 146
  51.023 8932240 201
  52.0182 1078548.4 24
  52.0308 1338350.5 30
  53.0022 4208468.5 94
  53.0386 10337483 232
  53.9975 757914.9 17
  54.0338 1625992.6 36
  54.0464 430733.1 9
  55.0179 799136.2 17
  55.0416 113153.1 2
  55.0542 122368.5 2
  56.0495 542024.2 12
  57.0135 161980.9 3
  57.9871 531155.9 11
  58.9951 87569.5 1
  62.0151 966982.6 21
  63.0229 5964283 134
  64.0182 698682.3 15
  64.0307 1584920.8 35
  65.0386 44361132 999
  66.0338 659498.4 14
  66.0464 5519210.5 124
  67.0416 6325874 142
  67.0542 2513431 56
  67.9892 309083.5 6
  68.0131 193728.2 4
  68.0494 1150036.1 25
  68.9793 4376817 98
  69.9871 5946558.5 133
  70.0288 322759.1 7
  70.0651 379006.6 8
  70.995 563227.4 12
  71.9902 685855.5 15
  72.0028 114485.8 2
  75.0229 540169.7 12
  76.0181 337881.9 7
  77.0385 5742117.5 129
  78.0338 7918894 178
  78.0464 907540.1 20
  79.0416 3038887.2 68
  79.0542 14870056 334
  80.0494 15731830 354
  81.0335 682636.8 15
  81.0573 115505.4 2
  81.0699 116079.9 2
  81.9872 582501.6 13
  82.9949 665588.4 14
  83.0292 139375.6 3
  83.9903 93787.5 2
  84.0029 161480.5 3
  89.0385 680468.8 15
  90.0338 702017 15
  91.0417 4702495.5 105
  91.0543 348786.2 7
  92.0495 13283453 299
  93.0573 5079266 114
  94.0288 190419.8 4
  94.0652 1211619.2 27
  94.995 5055776 113
  95.0366 819517.2 18
  95.0491 16370045 368
  95.9903 700511.4 15
  96.0028 3910924 88
  96.0444 11138051 250
  97.0106 1773149 39
  99.0138 307954.4 6
  102.0337 93400.9 2
  104.0494 984602.2 22
  105.0448 8143214.5 183
  106.0651 28420384 640
  107.0729 3511229.2 79
  108.0807 3775383.2 85
  110.006 797459.4 17
  110.0601 2588817.2 58
  111.0011 291049.4 6
  111.0315 647502.3 14
  112.0392 163072.2 3
  117.0448 85797.3 1
  117.0571 103677.6 2
  118.0525 407567.7 9
  119.0604 1132145.9 25
  120.0446 701438.8 15
  122.0059 1843493.9 41
  123.0137 1691061.4 38
  127.0265 157025.2 3
  127.9926 487792 10
  134.0059 76670.6 1
  136.0214 104912.6 2
  140.0496 101317.4 2
  151.0088 338477.3 7
  179.0605 101373.5 2
//