ACCESSION: MSBNK-Eawag-EQ368605
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-00kf-8900000000-0e98ece38603802699f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.43
51.0228 C4H3+ 1 51.0229 -1.5
63.0228 C5H3+ 1 63.0229 -1.53
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 -0.63
77.0386 C6H5+ 1 77.0386 0.3
79.0542 C6H7+ 1 79.0542 -0.08
89.0384 C7H5+ 1 89.0386 -1.42
90.034 C6H4N+ 1 90.0338 1.38
90.0465 C7H6+ 1 90.0464 0.65
91.0542 C7H7+ 1 91.0542 0.04
95.0492 C6H7O+ 2 95.0491 0.51
98.9996 C5H4Cl+ 1 98.9996 -0.45
103.0542 C8H7+ 1 103.0542 -0.16
105.0699 C8H9+ 1 105.0699 0.32
106.0415 C7H6O+ 2 106.0413 1.36
107.0493 C7H7O+ 2 107.0491 1.2
109.0648 C7H9O+ 2 109.0648 0.35
115.0543 C9H7+ 1 115.0542 0.38
116.0495 C8H6N+ 1 116.0495 0.21
117.0573 C8H7N+ 1 117.0573 -0.18
118.0651 C8H8N+ 1 118.0651 -0.3
119.0604 C7H7N2+ 1 119.0604 0.13
124.0519 C7H8O2+ 2 124.0519 0.07
126.0105 C6H5ClN+ 2 126.0105 -0.11
130.0652 C9H8N+ 1 130.0651 0.42
131.073 C9H9N+ 1 131.073 0.22
132.0808 C9H10N+ 1 132.0808 0.18
133.0762 C8H9N2+ 1 133.076 1.24
133.0886 C9H11N+ 2 133.0886 -0.23
134.06 C8H8NO+ 3 134.06 -0.15
136.9788 C7H2ClO+ 1 136.9789 -0.28
139.0056 C6H4ClN2+ 2 139.0058 -0.95
142.9894 C6H4ClO2+ 1 142.9894 -0.37
144.0556 C8H6N3+ 1 144.0556 -0.37
147.0918 C9H11N2+ 1 147.0917 0.78
154.9893 C7H4ClO2+ 1 154.9894 -0.6
155.0006 C6H4ClN2O+ 2 155.0007 -0.24
217.9673 C7H5ClNO3S+ 1 217.9673 0.1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.015 104868.2 1
51.0228 122630.3 1
63.0228 361069.6 4
65.0386 11962551 139
66.0464 122054.3 1
77.0386 172134.5 2
79.0542 660361.9 7
89.0384 330082.9 3
90.034 147419.2 1
90.0465 871549.3 10
91.0542 85376456 999
95.0492 221110.1 2
98.9996 786270.5 9
103.0542 670634.2 7
105.0699 5963797 69
106.0415 369091.5 4
107.0493 327299.5 3
109.0648 2058488.1 24
115.0543 1286773.1 15
116.0495 140334.3 1
117.0573 55936264 654
118.0651 7129442 83
119.0604 2198393.8 25
124.0519 114142.1 1
126.0105 250811.2 2
130.0652 1365800.4 15
131.073 1713156.6 20
132.0808 20267246 237
133.0762 211311.6 2
133.0886 268919.2 3
134.06 106584.7 1
136.9788 268215.3 3
139.0056 128345.5 1
142.9894 269152.6 3
144.0556 113885.7 1
147.0918 96396.3 1
154.9893 120606.6 1
155.0006 101083.8 1
217.9673 171133.8 2
//
