ACCESSION: MSBNK-LCSB-LU068756
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 687
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3822
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3820
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 365.0601
CH$SMILES: CC1CC2=C(C=CC=C2)N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
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: KEGG
D00345
CH$LINK: PUBCHEM
CID:3702
CH$LINK: INCHIKEY
NDDAHWYSQHTHNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3574
AC$INSTRUMENT: Q Exactive 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 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.992 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0528
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2667705.891113
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-004i-9100000000-826a3914ead001f82e3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 0
63.9625 O2S- 1 63.9624 0.17
65.9986 C3NO- 2 65.9985 1.32
77.9655 NO2S- 1 77.9655 0.29
78.9734 HNO2S- 1 78.9733 0.16
79.9812 H2NO2S- 1 79.9812 0.61
80.9652 HO3S- 1 80.9652 -0.19
88.0193 C6H2N- 2 88.0193 -0.13
89.0271 C6H3N- 2 89.0271 0.3
90.0348 C6H4N- 2 90.0349 -0.98
91.0302 C5H3N2- 1 91.0302 -0.01
92.0142 C5H2NO- 2 92.0142 0.62
93.9604 NO3S- 1 93.9604 0.06
103.0302 C6H3N2- 2 103.0302 0.71
105.0219 C6H3NO- 2 105.022 -0.9
107.9914 C5H2NS- 1 107.9913 0.87
115.0302 C7H3N2- 2 115.0302 0.09
116.0506 C8H6N- 3 116.0506 0.17
120.0093 C6H2NO2- 2 120.0091 1.34
123.9959 C6H3ClN- 5 123.996 -0.65
130.0662 C9H8N- 3 130.0662 -0.09
131.0251 C7H3N2O- 3 131.0251 -0.21
151.007 C7H4ClN2- 4 151.0068 1.3
178.9922 C7H3N2O2S- 4 178.9921 0.84
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
61.9706 77821.5 176
63.9625 77037.8 174
65.9986 5719.4 12
77.9655 440439.6 999
78.9734 161305.8 365
79.9812 43419.3 98
80.9652 15327.5 34
88.0193 35978.4 81
89.0271 5145.8 11
90.0348 9904.2 22
91.0302 8203.3 18
92.0142 2822 6
93.9604 97155.2 220
103.0302 3881.1 8
105.0219 19958.4 45
107.9914 4452.2 10
115.0302 30062.6 68
116.0506 17026.4 38
120.0093 2284.9 5
123.9959 5584.6 12
130.0662 15515.9 35
131.0251 17303.2 39
151.007 5407.9 12
178.9922 5922.2 13
//
