ACCESSION: MSBNK-Eawag-EQ368658
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3686
CH$NAME: Indapamide
CH$NAME: 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H16ClN3O3S
CH$EXACT_MASS: 365.06009
CH$SMILES: CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N
CH$IUPAC: InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)
CH$LINK: CAS
26807-65-8
CH$LINK: CHEBI
5893
CH$LINK: PUBCHEM
CID:3702
CH$LINK: INCHIKEY
NDDAHWYSQHTHNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3574
CH$LINK: COMPTOX
DTXSID7044633
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 364.0524
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0528
MS$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: splash10-03fr-9000000000-5e7568f4efd1730f47b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.45
56.9804 C2HS- 1 56.9804 -0.08
57.9757 CNS- 1 57.9757 -0.23
61.9706 NOS- 1 61.9706 0.19
63.0115 C4HN- 1 63.0114 0.04
63.9624 O2S- 1 63.9624 0.02
65.9986 C3NO- 1 65.9985 1.1
77.9655 NO2S- 1 77.9655 -0.04
78.9733 HNO2S- 1 78.9733 0.03
79.9812 H2NO2S- 1 79.9812 0.09
80.9651 HO3S- 1 80.9652 -0.6
81.9756 C3NS- 1 81.9757 -0.65
88.0192 C6H2N- 1 88.0193 -0.48
90.0349 C6H4N- 1 90.0349 -0.81
91.0301 C5H3N2- 1 91.0302 -0.68
93.9604 NO3S- 1 93.9604 -0.61
115.0302 C7H3N2- 1 115.0302 -0.19
116.0507 C8H6N- 1 116.0506 0.84
129.0582 C9H7N- 2 129.0584 -1.53
130.066 C9H8N- 2 130.0662 -2.02
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
50.0035 185737.4 13
56.9804 125696.9 9
57.9757 22963.6 1
61.9706 6609434.5 485
63.0115 158950.7 11
63.9624 13598453 999
65.9986 65122 4
77.9655 11019015 809
78.9733 3567432 262
79.9812 235156.5 17
80.9651 37178.9 2
81.9756 42042.7 3
88.0192 723173.5 53
90.0349 54795.4 4
91.0301 69643.6 5
93.9604 420567 30
115.0302 184567 13
116.0507 168902.9 12
129.0582 14107.7 1
130.066 55451.6 4
//
