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MassBank Record: MSBNK-Eawag-EQ368653

Indapamide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ368653
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-000i-2910000000-b72aeba8db62ebdf9c17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -1.66
  57.9756 CNS- 1 57.9757 -0.92
  61.9706 NOS- 1 61.9706 -0.29
  63.9624 O2S- 1 63.9624 -0.14
  65.0033 C4HO- 1 65.0033 0.64
  65.0271 C4H3N- 1 65.0271 -0.58
  65.9986 C3NO- 1 65.9985 0.65
  66.0111 C4H2O- 1 66.0111 0.25
  68.0142 C3H2NO- 1 68.0142 0.48
  77.0033 C5HO- 1 77.0033 0.54
  77.9655 NO2S- 1 77.9655 -0.04
  78.9733 HNO2S- 1 78.9733 -0.35
  79.9812 H2NO2S- 1 79.9812 0.21
  81.022 C4H3NO- 1 81.022 -0.4
  89.0271 C6H3N- 1 89.0271 -0.2
  90.0349 C6H4N- 1 90.0349 -0.25
  91.0302 C5H3N2- 1 91.0302 -0.13
  92.0142 C5H2NO- 1 92.0142 0.03
  92.9981 C5HO2- 1 92.9982 -0.57
  93.022 C5H3NO- 1 93.022 -0.35
  93.9603 NO3S- 1 93.9604 -1.04
  94.006 C5H2O2- 1 94.006 -0.62
  94.0298 C5H4NO- 1 94.0298 -0.18
  96.0091 C4H2NO2- 1 96.0091 -0.02
  98.9313 ClO2S- 1 98.9313 -0.42
  103.0301 C6H3N2- 1 103.0302 -0.89
  103.9904 C6O2- 2 103.9904 0.12
  105.022 C6H3NO- 2 105.022 -0.12
  106.006 C6H2O2- 2 106.006 -0.26
  107.9913 C5H2NS- 1 107.9913 0.06
  109.0169 C5H3NO2- 2 109.0169 0.12
  111.9863 C4H2NOS- 2 111.9863 0.02
  112.98 C5H2ClO- 1 112.98 0.66
  113.9422 ClHNO2S- 1 113.9422 0.17
  114.95 ClH2NO2S- 1 114.95 0.13
  115.0302 C7H3N2- 1 115.0302 0.51
  116.0505 C8H6N- 1 116.0506 -0.45
  117.0458 C7H5N2- 1 117.0458 -0.1
  120.0091 C6H2NO2- 2 120.0091 0.32
  120.0329 C6H4N2O- 2 120.0329 -0.01
  120.9931 C6HO3- 2 120.9931 0.1
  121.017 C6H3NO2- 2 121.0169 0.85
  122.001 C6H2O3- 2 122.0009 0.55
  122.0248 C6H4NO2- 2 122.0248 0.48
  123.0088 C6H3O3- 2 123.0088 0.26
  125.0038 C6H4ClN- 2 125.0038 -0.12
  126.0116 C6H5ClN- 2 126.0116 -0.08
  126.9956 C6H4ClO- 1 126.9956 0.11
  127.9908 C5H3ClNO- 2 127.9909 -0.12
  128.9748 C5H2ClO2- 1 128.9749 -0.62
  130.0662 C9H8N- 2 130.0662 -0.18
  131.025 C7H3N2O- 2 131.0251 -0.28
  131.0615 C8H7N2- 2 131.0615 0.44
  132.0329 C7H4N2O- 2 132.0329 -0.01
  132.0818 C9H10N- 2 132.0819 -0.55
  133.0407 C7H5N2O- 2 133.0407 -0.27
  134.0247 C7H4NO2- 2 134.0248 -0.31
  140.9986 C6H4ClNO- 2 140.9987 -0.35
  141.9826 C6H3ClO2- 1 141.9827 -0.46
  148.0279 C7H4N2O2- 2 148.0278 0.5
  151.0068 C7H4ClN2- 3 151.0068 -0.26
  151.9908 C7H3ClNO- 2 151.9909 -0.36
  152.989 C6H3NO2S- 2 152.989 0.21
  153.9968 C6H4NO2S- 2 153.9968 0.05
  157.0405 C9H5N2O- 2 157.0407 -1.51
  167.0017 C7H4ClN2O- 2 167.0018 -0.14
  167.986 C7H3ClNO2- 2 167.9858 1.55
  168.0096 C7H5ClN2O- 2 168.0096 0.07
  168.984 C6H3NO3S- 2 168.9839 0.34
  169.0175 C7H6ClN2O- 2 169.0174 0.27
  171.0563 C10H7N2O- 2 171.0564 -0.68
  173.0719 C10H9N2O- 2 173.072 -0.73
  178.992 C7H3N2O2S- 2 178.9921 -0.18
  188.9657 C9HO3S- 2 188.9652 2.76
  189.9735 C6H5ClNO2S- 2 189.9735 -0.11
  194.9869 C7H3N2O3S- 2 194.987 -0.7
  195.9949 C7H4N2O3S- 3 195.9948 0.35
  197.0025 C7H5N2O3S- 3 197.0026 -0.49
  204.9605 C6H4ClNO3S- 1 204.9606 -0.44
  214.9689 C7H4ClN2O2S- 3 214.9687 0.47
  215.9527 C7H3ClNO3S- 1 215.9528 -0.16
  230.9636 C7H4ClN2O3S- 2 230.9637 -0.19
  232.9793 C7H6ClN2O3S- 3 232.9793 -0.06
  280.1095 C16H14N3O2- 1 280.1092 1.25
  364.0529 C16H15ClN3O3S- 1 364.0528 0.13
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  53.0032 119698.2 3
  57.9756 59351.5 1
  61.9706 682348.4 21
  63.9624 2211396.2 68
  65.0033 76140.5 2
  65.0271 54450 1
  65.9986 236491.2 7
  66.0111 68977.3 2
  68.0142 374997.9 11
  77.0033 685667.9 21
  77.9655 5085533.5 158
  78.9733 2700775.5 84
  79.9812 4324426 134
  81.022 269520.5 8
  89.0271 238877.3 7
  90.0349 279065.1 8
  91.0302 191168 5
  92.0142 801828.4 25
  92.9981 228500.9 7
  93.022 337697.4 10
  93.9603 135014.8 4
  94.006 131923 4
  94.0298 83357.3 2
  96.0091 46268.9 1
  98.9313 301023.6 9
  103.0301 46369.9 1
  103.9904 208365.7 6
  105.022 5111719.5 159
  106.006 1315552 41
  107.9913 151784.9 4
  109.0169 144351.5 4
  111.9863 41830.8 1
  112.98 149591.4 4
  113.9422 219734 6
  114.95 139921.9 4
  115.0302 70360 2
  116.0505 189747.7 5
  117.0458 59142.2 1
  120.0091 206078 6
  120.0329 716865.6 22
  120.9931 1235510.6 38
  121.017 81812.4 2
  122.001 78347.7 2
  122.0248 81959.9 2
  123.0088 53376.3 1
  125.0038 375065.2 11
  126.0116 4194994.5 130
  126.9956 59719.5 1
  127.9908 58140.1 1
  128.9748 55265 1
  130.0662 248729.9 7
  131.025 898108.8 28
  131.0615 121137.2 3
  132.0329 10714207 334
  132.0818 645129.2 20
  133.0407 59339.8 1
  134.0247 49016.5 1
  140.9986 81127.7 2
  141.9826 1080243.9 33
  148.0279 2773198.5 86
  151.0068 407342.5 12
  151.9908 819642.1 25
  152.989 1446916 45
  153.9968 425761.8 13
  157.0405 49788 1
  167.0017 1038480.9 32
  167.986 90698.8 2
  168.0096 767883.4 23
  168.984 203921.2 6
  169.0175 701205.3 21
  171.0563 90283.8 2
  173.0719 423939.3 13
  178.992 622116.4 19
  188.9657 32026238 999
  189.9735 3542638.5 110
  194.9869 167187.5 5
  195.9949 263345.2 8
  197.0025 500686.2 15
  204.9605 828974.9 25
  214.9689 5205968 162
  215.9527 2861333 89
  230.9636 165000.3 5
  232.9793 2013367.4 62
  280.1095 58827 1
  364.0529 1828822.5 57
//

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