ACCESSION: MSBNK-LCSB-LU068755
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 75; 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 3835
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3834
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 3037681.11377
MS$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$SPLASH: splash10-004i-9200000000-7f558b53c7a0598b96f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 0.37
63.9625 O2S- 1 63.9624 0.29
64.0193 C4H2N- 1 64.0193 0.52
65.9986 C3NO- 2 65.9985 1.32
77.0033 C5HO- 2 77.0033 -0.13
77.9656 NO2S- 1 77.9655 0.68
78.9734 HNO2S- 1 78.9733 0.45
79.9812 H2NO2S- 1 79.9812 0.61
80.9651 HO3S- 1 80.9652 -0.66
88.0193 C6H2N- 2 88.0193 0.82
89.027 C6H3N- 2 89.0271 -1.07
90.035 C6H4N- 2 90.0349 1.31
91.0302 C5H3N2- 1 91.0302 0.74
92.0143 C5H2NO- 2 92.0142 1.12
93.9605 NO3S- 1 93.9604 0.71
103.0305 C6H3N2- 3 103.0302 2.93
103.9903 C6O2- 2 103.9904 -0.36
105.0221 C6H3NO- 2 105.022 0.77
106.0061 C6H2O2- 3 106.006 0.26
107.9915 C5H2NS- 1 107.9913 1.08
115.0301 C7H3N2- 2 115.0302 -0.31
116.0505 C8H6N- 3 116.0506 -0.88
120.0093 C6H2NO2- 2 120.0091 1.53
120.0328 C6H4N2O- 2 120.0329 -0.68
120.9932 C6HO3- 2 120.9931 0.71
123.9958 C6H3ClN- 5 123.996 -0.95
125.004 C6H4ClN- 5 125.0038 2.07
126.0118 C6H5ClN- 5 126.0116 1.6
130.0663 C9H8N- 3 130.0662 0.26
131.0251 C7H3N2O- 3 131.0251 -0.21
132.0329 C7H4N2O- 3 132.0329 0.28
140.9988 C6H4ClNO- 3 140.9987 0.91
141.9828 C6H3ClO2- 4 141.9827 0.43
151.007 C7H4ClN2- 4 151.0068 1.19
153.9969 C6H4NO2S- 2 153.9968 0.78
178.992 C7H3N2O2S- 4 178.9921 -0.27
188.9657 C6H4ClNO2S- 2 188.9657 0.17
204.9607 C6H4ClNO3S- 2 204.9606 0.57
214.969 C7H4ClN2O2S- 3 214.9687 0.99
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
61.9706 58145.9 142
63.9625 55880 136
64.0193 3609.5 8
65.9986 6548.5 16
77.0033 2026.6 4
77.9656 407802.1 999
78.9734 150408.9 368
79.9812 63136.4 154
80.9651 13293.8 32
88.0193 16175.7 39
89.027 10507.5 25
90.035 14730.3 36
91.0302 12184.3 29
92.0143 8408.7 20
93.9605 82478.9 202
103.0305 3256.1 7
103.9903 2881.2 7
105.0221 48006.6 117
106.0061 8054.9 19
107.9915 5609.7 13
115.0301 28038 68
116.0505 16724.1 40
120.0093 5814.7 14
120.0328 12679 31
120.9932 6604.1 16
123.9958 5032.9 12
125.004 7124.3 17
126.0118 6187.5 15
130.0663 21093.7 51
131.0251 37470.8 91
132.0329 4194.2 10
140.9988 4831.3 11
141.9828 3398.2 8
151.007 20071.3 49
153.9969 3579.9 8
178.992 19511.8 47
188.9657 8654.1 21
204.9607 2397.2 5
214.969 7902.3 19
//
