ACCESSION: MSBNK-Eawag-EQ368606
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-9600000000-c7e6e85faab95871c46d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -1.11
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.06
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.26
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 0.13
77.0386 C6H5+ 1 77.0386 0.04
79.0542 C6H7+ 1 79.0542 -0.21
89.0386 C7H5+ 1 89.0386 -0.19
90.0465 C7H6+ 1 90.0464 0.76
91.0542 C7H7+ 1 91.0542 0.04
95.0492 C6H7O+ 2 95.0491 0.2
98.9996 C5H4Cl+ 1 98.9996 -0.45
103.0542 C8H7+ 1 103.0542 -0.06
105.0446 C6H5N2+ 1 105.0447 -0.81
105.0699 C8H9+ 1 105.0699 0.22
106.0414 C7H6O+ 2 106.0413 0.7
107.0492 C7H7O+ 2 107.0491 0.64
108.9839 C6H2Cl+ 1 108.984 -0.96
109.0649 C7H9O+ 2 109.0648 0.54
114.9946 C5H4ClO+ 1 114.9945 0.27
115.0542 C9H7+ 1 115.0542 0.03
116.0496 C8H6N+ 1 116.0495 0.9
117.0573 C8H7N+ 1 117.0573 -0.18
118.0651 C8H8N+ 1 118.0651 -0.3
119.0603 C7H7N2+ 1 119.0604 -0.21
126.0103 C6H5ClN+ 2 126.0105 -1.37
130.0652 C9H8N+ 1 130.0651 0.57
131.073 C9H9N+ 1 131.073 0.22
132.0808 C9H10N+ 1 132.0808 0.18
133.0762 C8H9N2+ 1 133.076 1.69
134.0599 C8H8NO+ 3 134.06 -0.75
136.9789 C7H2ClO+ 1 136.9789 0.52
142.9896 C6H4ClO2+ 1 142.9894 1.44
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
50.0151 129012.4 1
51.0229 128515.8 1
53.0022 140010.2 1
53.0386 148959.3 1
62.0151 112715.6 1
63.0229 745019.9 9
65.0386 26630860 324
66.0464 356251.9 4
77.0386 217399.3 2
79.0542 1658591.5 20
89.0386 1140080.5 13
90.0465 3717266.5 45
91.0542 82006984 999
95.0492 497404.4 6
98.9996 975510.1 11
103.0542 1407086.1 17
105.0446 353772 4
105.0699 5257400.5 64
106.0414 128591.6 1
107.0492 130821.6 1
108.9839 229560.7 2
109.0649 732448.3 8
114.9946 99196.3 1
115.0542 1152813.1 14
116.0496 230677.3 2
117.0573 55128852 671
118.0651 8612371 104
119.0603 819448.9 9
126.0103 110956.5 1
130.0652 1856680.1 22
131.073 1720713.9 20
132.0808 6284136.5 76
133.0762 184390.4 2
134.0599 113826.4 1
136.9789 163762.3 1
142.9896 143402 1
//
