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MassBank Record: MSBNK-Eawag-EQ313758

Lansoprazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ313758
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 368.068
MS$FOCUSED_ION: PRECURSOR_M/Z 368.0686
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$SPLASH: splash10-02t9-8900000000-025e7246e314127a8422
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.25
  56.9803 C2HS- 1 56.9804 -2.54
  57.9757 CNS- 1 57.9757 -0.58
  61.9706 NOS- 1 61.9706 -0.13
  64.0192 C4H2N- 1 64.0193 -0.35
  74.0037 C5N- 1 74.0036 0.78
  88.0192 C6H2N- 1 88.0193 -0.48
  90.0348 C6H4N- 1 90.0349 -1.14
  104.0379 C6H4N2- 1 104.038 -0.64
  107.9913 C5H2NS- 1 107.9913 -0.68
  115.0302 C7H3N2- 1 115.0302 -0.19
  116.0377 C7H4N2- 1 116.038 -2.47
  117.0459 C7H5N2- 1 117.0458 1.01
  132.033 C7H4N2O- 1 132.0329 0.44
  135.0021 C6H3N2S- 1 135.0022 -0.98
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0035 55739 27
  56.9803 54065.8 26
  57.9757 155352.5 76
  61.9706 725258.7 356
  64.0192 633294.9 311
  74.0037 134452.1 66
  88.0192 339080.2 166
  90.0348 20202.1 9
  104.0379 27937.9 13
  107.9913 18050.4 8
  115.0302 2033955.8 999
  116.0377 18324.2 9
  117.0459 17165.4 8
  132.033 198971.3 97
  135.0021 12412.9 6
//

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