ACCESSION: MSBNK-LCSB-LU068754
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 60; 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 3799
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3798
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 2752460.467285
MS$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$SPLASH: splash10-004i-9600000000-852716dd4ea17529be1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0033 C3HO- 2 53.0033 -0.56
61.9706 NOS- 1 61.9706 -0.49
63.9624 O2S- 1 63.9624 0
64.0192 C4H2N- 1 64.0193 -0.55
65.0033 C4HO- 2 65.0033 0.84
65.9985 C3NO- 2 65.9985 -0.99
68.0142 C3H2NO- 2 68.0142 -0.21
77.0033 C5HO- 2 77.0033 0.16
77.9655 NO2S- 1 77.9655 0.09
78.9733 HNO2S- 1 78.9733 -0.13
79.9812 H2NO2S- 1 79.9812 -0.15
80.9652 HO3S- 1 80.9652 -0.09
88.0193 C6H2N- 2 88.0193 0.3
89.0271 C6H3N- 2 89.0271 0.47
90.0349 C6H4N- 2 90.0349 -0.22
91.0302 C5H3N2- 1 91.0302 0.74
92.0142 C5H2NO- 2 92.0142 -0.29
92.9982 C5HO2- 2 92.9982 0.38
93.0221 C5H3NO- 2 93.022 0.88
93.9604 NO3S- 1 93.9604 -0.1
98.9313 ClO2S- 1 98.9313 0.08
103.9903 C6O2- 2 103.9904 -0.43
105.022 C6H3NO- 2 105.022 -0.47
106.006 C6H2O2- 3 106.006 -0.68
107.9913 C5H2NS- 1 107.9913 -0.05
112.9801 C5H2ClO- 3 112.98 1.12
113.9423 ClHNO2S- 1 113.9422 0.78
115.0301 C7H3N2- 2 115.0302 -0.77
116.0506 C8H6N- 3 116.0506 0.04
120.009 C6H2NO2- 2 120.0091 -1.14
120.0328 C6H4N2O- 2 120.0329 -0.56
120.993 C6HO3- 2 120.9931 -0.86
123.996 C6H3ClN- 5 123.996 0.34
125.0037 C6H4ClN- 5 125.0038 -0.49
126.0115 C6H5ClN- 6 126.0116 -0.82
130.0662 C9H8N- 3 130.0662 -0.44
131.0251 C7H3N2O- 3 131.0251 -0.21
132.0329 C7H4N2O- 3 132.0329 0.16
132.0819 C9H10N- 2 132.0819 0.42
140.9987 C6H4ClNO- 3 140.9987 0.05
141.9826 C6H3ClO2- 4 141.9827 -0.64
148.0279 C7H4N2O2- 3 148.0278 0.42
151.0068 C7H4ClN2- 4 151.0068 -0.42
168.984 C6H3NO3S- 3 168.9839 0.38
178.9921 C7H3N2O2S- 4 178.9921 0.41
188.9656 C6H4ClNO2S- 2 188.9657 -0.15
189.9734 C6H5ClNO2S- 4 189.9735 -0.53
204.9609 C6H4ClNO3S- 2 204.9606 1.32
214.9687 C7H4ClN2O2S- 3 214.9687 -0.21
215.9532 C7H3ClNO3S- 2 215.9528 2.09
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
53.0033 5444.5 18
61.9706 35863.2 123
63.9624 50070.1 172
64.0192 2580.1 8
65.0033 3383.2 11
65.9985 15510.8 53
68.0142 3745 12
77.0033 17237.9 59
77.9655 289345.7 999
78.9733 100716.8 347
79.9812 91130.4 314
80.9652 6699.4 23
88.0193 4425.8 15
89.0271 8478.3 29
90.0349 17220.2 59
91.0302 9565 33
92.0142 23682.8 81
92.9982 3873.4 13
93.0221 2798.8 9
93.9604 55861 192
98.9313 10348.6 35
103.9903 4543.3 15
105.022 99027 341
106.006 26805.2 92
107.9913 11858.4 40
112.9801 4447 15
113.9423 2389.8 8
115.0301 11407.9 39
116.0506 11025.5 38
120.009 11086.5 38
120.0328 23902.3 82
120.993 25672.4 88
123.996 4377.9 15
125.0037 9314.9 32
126.0115 24253.3 83
130.0662 15795.7 54
131.0251 40642 140
132.0329 35549.7 122
132.0819 5982.7 20
140.9987 6084.4 21
141.9826 22543.8 77
148.0279 12713.3 43
151.0068 30980.4 106
168.984 3358.4 11
178.9921 31605.4 109
188.9656 42783.2 147
189.9734 11317.2 39
204.9609 15272.8 52
214.9687 48297.1 166
215.9532 2726 9
//
