ACCESSION: MSBNK-Eawag-EQ368607
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (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 366.0667
MS$FOCUSED_ION: PRECURSOR_M/Z 366.0674
MS$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: splash10-014l-9300000000-d9a4af4e617331f29e98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0228 C4H3+ 1 51.0229 -1.7
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.44
53.9974 C2NO+ 1 53.9974 -0.19
62.0151 C5H2+ 1 62.0151 0.78
63.0229 C5H3+ 1 63.0229 0.06
64.0307 C5H4+ 1 64.0308 -0.49
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 -0.18
67.9893 C3O2+ 1 67.9893 0.28
68.0256 C4H4O+ 1 68.0257 -0.68
72.9839 C3H2Cl+ 1 72.984 -0.61
74.015 C6H2+ 1 74.0151 -0.83
75.0229 C6H3+ 1 75.0229 -0.35
77.0385 C6H5+ 1 77.0386 -0.73
79.0542 C6H7+ 1 79.0542 -0.21
81.0335 C5H5O+ 1 81.0335 0.6
89.0386 C7H5+ 1 89.0386 0.15
90.0465 C7H6+ 1 90.0464 0.65
91.0542 C7H7+ 1 91.0542 0.15
93.0574 C6H7N+ 1 93.0573 0.96
94.0414 C6H6O+ 2 94.0413 0.47
95.0492 C6H7O+ 2 95.0491 0.2
98.9997 C5H4Cl+ 1 98.9996 0.46
103.0542 C8H7+ 1 103.0542 0.03
105.0448 C6H5N2+ 1 105.0447 0.34
105.0699 C8H9+ 1 105.0699 0.41
106.0652 C7H8N+ 1 106.0651 0.32
108.9839 C6H2Cl+ 1 108.984 -0.31
109.0648 C7H9O+ 2 109.0648 0.45
109.9918 C6H3Cl+ 1 109.9918 -0.17
115.0543 C9H7+ 1 115.0542 0.55
116.0496 C8H6N+ 1 116.0495 0.99
117.0573 C8H7N+ 1 117.0573 -0.01
118.0651 C8H8N+ 1 118.0651 -0.22
121.0285 C7H5O2+ 2 121.0284 0.37
122.0362 C7H6O2+ 2 122.0362 -0.17
130.0652 C9H8N+ 1 130.0651 0.34
131.0731 C9H9N+ 1 131.073 0.83
132.0807 C9H10N+ 2 132.0808 -0.19
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50.0151 386631.7 8
51.0228 257640.8 5
53.0022 547965.4 12
53.0386 391505.8 8
53.9974 101253.6 2
62.0151 264700.2 5
63.0229 2357585.8 53
64.0307 288255.5 6
65.0386 44357452 999
66.0464 1211918.5 27
67.9893 121347.7 2
68.0256 93495.2 2
72.9839 243360.6 5
74.015 197917 4
75.0229 240791.3 5
77.0385 564711.1 12
79.0542 1630328.1 36
81.0335 51269.5 1
89.0386 7881305.5 177
90.0465 11635397 262
91.0542 35512860 799
93.0574 110601.6 2
94.0414 116733.5 2
95.0492 1352366.6 30
98.9997 858875.9 19
103.0542 1505756 33
105.0448 1092683.2 24
105.0699 1517525.9 34
106.0652 101132.4 2
108.9839 253912.4 5
109.0648 44660.5 1
109.9918 47239.1 1
115.0543 499760.1 11
116.0496 367136.3 8
117.0573 28036572 631
118.0651 5371133 120
121.0285 140063.3 3
122.0362 111210.8 2
130.0652 2241688 50
131.0731 592046.2 13
132.0807 323160.5 7
//
