ACCESSION: MSBNK-LCSB-LU068752
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 30; 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 3815
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3812
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 2825781.685791
MS$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$SPLASH: splash10-03e9-3936000000-362b287d71c20aec45b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0032 C3HO- 2 53.0033 -1.64
61.9706 NOS- 1 61.9706 0.31
63.9624 O2S- 1 63.9624 -0.18
65.0034 C4HO- 2 65.0033 1.19
65.9985 C3NO- 2 65.9985 -0.29
68.0142 C3H2NO- 2 68.0142 0.12
77.0033 C5HO- 2 77.0033 -0.33
77.9655 NO2S- 1 77.9655 -0.4
78.9733 HNO2S- 1 78.9733 -0.42
79.9812 H2NO2S- 1 79.9812 -0.15
81.022 C4H3NO- 2 81.022 0.18
90.0349 C6H4N- 2 90.0349 -0.39
91.0303 C5H3N2- 1 91.0302 1.08
92.0142 C5H2NO- 2 92.0142 -0.04
92.9981 C5HO2- 2 92.9982 -0.86
93.0219 C5H3NO- 2 93.022 -1.74
93.9604 NO3S- 1 93.9604 -0.35
96.0091 C4H2NO2- 2 96.0091 -0.04
98.9313 ClO2S- 1 98.9313 0.39
103.9904 C6O2- 2 103.9904 0.6
105.022 C6H3NO- 2 105.022 -0.03
106.006 C6H2O2- 3 106.006 -0.25
109.017 C5H3NO2- 2 109.0169 0.57
112.98 C5H2ClO- 3 112.98 0.37
113.9423 ClHNO2S- 1 113.9422 0.45
114.9499 ClH2NO2S- 1 114.95 -1.18
120.009 C6H2NO2- 2 120.0091 -0.57
120.0331 C6H4N2O- 3 120.0329 1.42
120.9931 C6HO3- 2 120.9931 -0.36
123.0087 C6H3O3- 3 123.0088 -0.85
126.0116 C6H5ClN- 6 126.0116 -0.4
127.9909 C5H3ClNO- 3 127.9909 -0.03
130.0662 C9H8N- 3 130.0662 -0.33
131.0252 C7H3N2O- 3 131.0251 0.95
132.0329 C7H4N2O- 3 132.0329 -0.18
141.9826 C6H3ClO2- 4 141.9827 -0.64
148.0278 C7H4N2O2- 3 148.0278 0.11
151.007 C7H4ClN2- 4 151.0068 0.69
151.9907 C7H3ClNO- 3 151.9909 -0.87
152.989 C6H3NO2S- 2 152.989 0.07
153.9969 C6H4NO2S- 2 153.9968 0.49
164.0228 C7H4N2O3- 3 164.0227 0.51
167.0017 C7H4ClN2O- 2 167.0018 -0.16
168.0095 C7H5ClN2O- 2 168.0096 -0.32
168.984 C6H3NO3S- 3 168.9839 0.48
169.0174 C7H6ClN2O- 2 169.0174 -0.03
173.072 C10H9N2O- 4 173.072 -0.08
178.9918 C7H3N2O2S- 5 178.9921 -1.38
188.9657 C6H4ClNO2S- 2 188.9657 -0.07
189.9735 C6H5ClNO2S- 4 189.9735 0.19
195.9947 C7H4N2O3S- 8 195.9948 -0.48
197.0027 C7H5N2O3S- 8 197.0026 0.08
204.9606 C6H4ClNO3S- 2 204.9606 0.05
214.9688 C7H4ClN2O2S- 3 214.9687 0.07
215.9527 C7H3ClNO3S- 2 215.9528 -0.39
230.9636 C7H4ClN2O3S- 4 230.9637 -0.41
231.9718 C7H5ClN2O3S- 4 231.9715 1.38
232.9792 C7H6ClN2O3S- 6 232.9793 -0.32
328.0762 C16H14N3O3S- 1 328.0761 0.25
364.0529 C16H15ClN3O3S- 1 364.0528 0.35
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
53.0032 11582 14
61.9706 7016.6 9
63.9624 63121.7 81
65.0034 2267.2 2
65.9985 5743.3 7
68.0142 14834.6 19
77.0033 26965 34
77.9655 64216.8 82
78.9733 47354.4 60
79.9812 74347.9 95
81.022 11466.9 14
90.0349 3511.2 4
91.0303 2213.2 2
92.0142 31126.9 40
92.9981 9641 12
93.0219 5253.8 6
93.9604 21071.3 27
96.0091 3160.9 4
98.9313 11273.1 14
103.9904 6410.8 8
105.022 39761.4 51
106.006 49036.1 63
109.017 4856.5 6
112.98 7955 10
113.9423 6153.2 7
114.9499 5410 6
120.009 9249.6 11
120.0331 2705.2 3
120.9931 50812.8 65
123.0087 2943.8 3
126.0116 49835.3 64
127.9909 2329.9 2
130.0662 6973 8
131.0252 5821.9 7
132.0329 288691.4 371
141.9826 41706.5 53
148.0278 68822.6 88
151.007 5896.9 7
151.9907 7461.3 9
152.989 4088 5
153.9969 5040.5 6
164.0228 10246.2 13
167.0017 26118 33
168.0095 41011.6 52
168.984 4317.8 5
169.0174 31727.9 40
173.072 25994.5 33
178.9918 4089.2 5
188.9657 97653.6 125
189.9735 125535 161
195.9947 31887 41
197.0027 12140.7 15
204.9606 23318 30
214.9688 63200.4 81
215.9527 163092.5 209
230.9636 14661.6 18
231.9718 4609.2 5
232.9792 169635.1 218
328.0762 15515.9 19
364.0529 776387.3 999
//
