ACCESSION: MSBNK-Eawag-EQ368608
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 150; 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 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 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-9100000000-60cb951d344ed0385fc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.85
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.74
61.0073 C5H+ 1 61.0073 0.22
62.0151 C5H2+ 1 62.0151 0.3
63.023 C5H3+ 1 63.0229 0.37
64.0308 C5H4+ 1 64.0308 0.29
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.18
67.9892 C3O2+ 1 67.9893 -0.6
72.9839 C3H2Cl+ 1 72.984 -0.19
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.62
77.0385 C6H5+ 1 77.0386 -0.73
78.0086 C3N3+ 1 78.0087 -0.94
78.0464 C6H6+ 1 78.0464 -0.15
79.0542 C6H7+ 1 79.0542 -0.21
81.0335 C5H5O+ 1 81.0335 0.6
89.0386 C7H5+ 1 89.0386 0.15
90.0465 C7H6+ 1 90.0464 0.65
91.0542 C7H7+ 1 91.0542 0.26
93.0574 C6H7N+ 1 93.0573 1.07
94.0413 C6H6O+ 2 94.0413 0.25
95.0492 C6H7O+ 2 95.0491 0.2
98.9996 C5H4Cl+ 1 98.9996 0.16
102.0465 C8H6+ 1 102.0464 0.57
103.0542 C8H7+ 1 103.0542 0.23
105.0448 C6H5N2+ 1 105.0447 0.34
105.0699 C8H9+ 1 105.0699 0.51
108.9841 C6H2Cl+ 1 108.984 0.97
109.9918 C6H3Cl+ 1 109.9918 0.1
115.0542 C9H7+ 1 115.0542 0.03
116.0495 C8H6N+ 1 116.0495 0.47
117.0573 C8H7N+ 1 117.0573 0.25
118.0651 C8H8N+ 1 118.0651 -0.05
121.0285 C7H5O2+ 2 121.0284 0.53
122.0362 C7H6O2+ 2 122.0362 0.07
130.0652 C9H8N+ 1 130.0651 0.65
131.0729 C9H9N+ 2 131.073 -0.23
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50.0151 890889.2 23
51.023 731558.9 19
53.0022 1160499.4 31
53.0386 486061.9 13
53.9975 264983.3 7
61.0073 270266.4 7
62.0151 948814.4 25
63.023 5007320 134
64.0308 966104 25
65.0386 37173564 999
66.0464 1290238.6 34
67.9892 192329.4 5
72.9839 342789.8 9
74.0151 638406.5 17
75.0229 517174.2 13
77.0385 966447.4 25
78.0086 49649.3 1
78.0464 83539.2 2
79.0542 895239.1 24
81.0335 97317 2
89.0386 19397850 521
90.0465 12983146 348
91.0542 16260342 436
93.0574 37923 1
94.0413 126383.3 3
95.0492 1577377.2 42
98.9996 395896.5 10
102.0465 85327.6 2
103.0542 1150928.1 30
105.0448 1214328.8 32
105.0699 278259.1 7
108.9841 118749.4 3
109.9918 116056.4 3
115.0542 216848.4 5
116.0495 383957 10
117.0573 9674845 260
118.0651 2160262.2 58
121.0285 119841.9 3
122.0362 86668.2 2
130.0652 1902579.1 51
131.0729 208081.1 5
//
