ACCESSION: MSBNK-Eawag-EQ368609
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 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$SPLASH: splash10-014u-9000000000-d07d645a1ccd383e7a1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.17
  51.023 C4H3+ 1 51.0229 0.85
  52.0182 C3H2N+ 1 52.0182 0.09
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.44
  53.9975 C2NO+ 1 53.9974 0.74
  54.0464 C4H6+ 1 54.0464 -0.03
  55.0179 C3H3O+ 1 55.0178 0.71
  61.0073 C5H+ 1 61.0073 0.06
  62.0151 C5H2+ 1 62.0151 0.3
  63.023 C5H3+ 1 63.0229 0.37
  64.0308 C5H4+ 1 64.0308 0.44
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 0.28
  67.0417 C4H5N+ 1 67.0417 0.59
  67.9893 C3O2+ 1 67.9893 0.14
  68.997 C3HO2+ 1 68.9971 -0.95
  72.9839 C3H2Cl+ 1 72.984 -0.19
  74.0151 C6H2+ 1 74.0151 -0.29
  75.0229 C6H3+ 1 75.0229 -0.62
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0087 C3N3+ 1 78.0087 -0.17
  78.0339 C5H4N+ 1 78.0338 0.31
  78.0464 C6H6+ 1 78.0464 -0.02
  79.0542 C6H7+ 1 79.0542 0.17
  80.0495 C5H6N+ 1 80.0495 0.68
  81.0335 C5H5O+ 1 81.0335 0.11
  83.9761 C4HCl+ 1 83.9761 0.01
  89.0386 C7H5+ 1 89.0386 0.15
  90.0464 C7H6+ 1 90.0464 0.54
  91.0543 C7H7+ 1 91.0542 0.37
  93.0573 C6H7N+ 1 93.0573 0.21
  94.0414 C6H6O+ 2 94.0413 0.78
  95.0492 C6H7O+ 2 95.0491 0.41
  98.9996 C5H4Cl+ 1 98.9996 0.06
  102.0464 C8H6+ 1 102.0464 -0.41
  103.0542 C8H7+ 1 103.0542 0.03
  105.0448 C6H5N2+ 1 105.0447 0.53
  108.984 C6H2Cl+ 1 108.984 0.05
  115.0542 C9H7+ 1 115.0542 -0.23
  116.0496 C8H6N+ 1 116.0495 0.73
  117.0573 C8H7N+ 1 117.0573 0.34
  118.0651 C8H8N+ 1 118.0651 -0.22
  121.0278 C7H5O2+ 1 121.0284 -4.68
  122.0362 C7H6O2+ 2 122.0362 -0.01
  128.0496 C9H6N+ 2 128.0495 1.21
  130.0652 C9H8N+ 1 130.0651 0.8
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.0152 1737275.6 85
  51.023 1718390.2 84
  52.0182 44904 2
  53.0022 1295735.6 63
  53.0386 468579.6 23
  53.9975 353747.4 17
  54.0464 116915.6 5
  55.0179 32844.6 1
  61.0073 543920.4 26
  62.0151 2161652.5 106
  63.023 7570681 372
  64.0308 1463581.1 72
  65.0386 19985358 983
  66.0464 493452 24
  67.0417 46086.8 2
  67.9893 134503.9 6
  68.997 37936.5 1
  72.9839 263990.1 12
  74.0151 1095216.2 53
  75.0229 707116.2 34
  77.0386 719698.6 35
  78.0087 82372.7 4
  78.0339 115391.1 5
  78.0464 39152.2 1
  79.0542 232299.8 11
  80.0495 23152.6 1
  81.0335 85197.3 4
  83.9761 111813.4 5
  89.0386 20304660 999
  90.0464 5579257.5 274
  91.0543 7407745 364
  93.0573 29079.6 1
  94.0414 77775.1 3
  95.0492 1317165.2 64
  98.9996 117355.8 5
  102.0464 98202.7 4
  103.0542 669947.8 32
  105.0448 929036.7 45
  108.984 38902.1 1
  115.0542 43458.1 2
  116.0496 230893.4 11
  117.0573 2612417.8 128
  118.0651 578427.4 28
  121.0278 21296.7 1
  122.0362 85353.4 4
  128.0496 27327.9 1
  130.0652 844863.9 41
//