ACCESSION: MSBNK-LCSB-LU068753
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 45; 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 3832
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3829
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 3161014.345459
MS$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$SPLASH: splash10-06w9-5910000000-763a3f3128c0f7d8d3fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0033 C3HO- 2 53.0033 -0.63
61.9706 NOS- 1 61.9706 -0.31
63.9625 O2S- 1 63.9624 0.29
65.0034 C4HO- 2 65.0033 0.96
65.9986 C3NO- 2 65.9985 0.52
68.0142 C3H2NO- 2 68.0142 -0.44
77.0033 C5HO- 2 77.0033 0.26
77.9655 NO2S- 1 77.9655 0.09
78.9734 HNO2S- 1 78.9733 0.25
79.9812 H2NO2S- 1 79.9812 0.23
80.9652 HO3S- 1 80.9652 0
81.0219 C4H3NO- 2 81.022 -1.23
90.035 C6H4N- 2 90.0349 0.88
91.0303 C5H3N2- 1 91.0302 0.91
92.0142 C5H2NO- 2 92.0142 0.21
92.998 C5HO2- 2 92.9982 -1.92
93.0222 C5H3NO- 2 93.022 1.54
93.9605 NO3S- 1 93.9604 0.22
96.009 C4H2NO2- 2 96.0091 -0.92
98.9312 ClO2S- 1 98.9313 -0.54
103.9904 C6O2- 2 103.9904 0.3
105.022 C6H3NO- 2 105.022 0.04
106.006 C6H2O2- 3 106.006 0.04
107.9914 C5H2NS- 1 107.9913 0.87
109.017 C5H3NO2- 2 109.0169 0.71
112.98 C5H2ClO- 3 112.98 0.51
113.9423 ClHNO2S- 1 113.9422 0.58
114.9501 ClH2NO2S- 1 114.95 0.95
116.0505 C8H6N- 3 116.0506 -0.42
120.0091 C6H2NO2- 2 120.0091 0.19
120.033 C6H4N2O- 3 120.0329 0.72
120.9931 C6HO3- 2 120.9931 0.21
123.0086 C6H3O3- 3 123.0088 -1.34
125.0038 C6H4ClN- 5 125.0038 0.55
126.0116 C6H5ClN- 6 126.0116 0.03
127.9908 C5H3ClNO- 3 127.9909 -0.86
130.0663 C9H8N- 3 130.0662 0.73
131.0251 C7H3N2O- 3 131.0251 0.02
132.0329 C7H4N2O- 3 132.0329 0.16
132.0817 C9H10N- 2 132.0819 -1.19
140.9988 C6H4ClNO- 3 140.9987 1.02
141.9827 C6H3ClO2- 4 141.9827 -0.32
148.0279 C7H4N2O2- 3 148.0278 0.22
151.0068 C7H4ClN2- 4 151.0068 -0.52
151.9909 C7H3ClNO- 3 151.9909 0.14
152.989 C6H3NO2S- 2 152.989 0.17
153.997 C6H4NO2S- 2 153.9968 0.88
164.0227 C7H4N2O3- 3 164.0227 -0.42
167.0018 C7H4ClN2O- 2 167.0018 0.39
168.0098 C7H5ClN2O- 2 168.0096 1.05
168.9839 C6H3NO3S- 3 168.9839 -0.16
169.0174 C7H6ClN2O- 2 169.0174 -0.3
173.0718 C10H9N2O- 4 173.072 -1.14
178.992 C7H3N2O2S- 4 178.9921 -0.18
188.9657 C6H4ClNO2S- 2 188.9657 0.17
189.9736 C6H5ClNO2S- 4 189.9735 0.59
195.9945 C7H4N2O3S- 7 195.9948 -1.41
197.0027 C7H5N2O3S- 8 197.0026 0.31
204.9606 C6H4ClNO3S- 2 204.9606 0.28
214.9688 C7H4ClN2O2S- 3 214.9687 0.28
215.9528 C7H3ClNO3S- 2 215.9528 0.04
230.963 C7H4ClN2O3S- 4 230.9637 -2.79
232.9795 C7H6ClN2O3S- 5 232.9793 0.66
364.0527 C16H15ClN3O3S- 1 364.0528 -0.4
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
53.0033 13702.2 64
61.9706 19608.8 91
63.9625 68780.1 322
65.0034 2961.1 13
65.9986 11325.3 53
68.0142 10414.2 48
77.0033 35517.8 166
77.9655 137836.8 645
78.9734 58141.5 272
79.9812 100744.1 471
80.9652 4512.3 21
81.0219 9239.8 43
90.035 11219.5 52
91.0303 4755.1 22
92.0142 44259.9 207
92.998 9406.8 44
93.0222 7530.3 35
93.9605 36178.8 169
96.009 2326.9 10
98.9312 15134.6 70
103.9904 7632.1 35
105.022 118806.2 556
106.006 64739.2 303
107.9914 5542.9 25
109.017 3755.1 17
112.98 7530 35
113.9423 8603.2 40
114.9501 3921.1 18
116.0505 6888.1 32
120.0091 14885 69
120.033 25750.9 120
120.9931 54226 253
123.0086 4908.4 22
125.0038 5687.7 26
126.0116 94427.3 442
127.9908 2935.7 13
130.0663 16357 76
131.0251 22449.1 105
132.0329 213374.4 999
132.0817 15085.5 70
140.9988 4223.9 19
141.9827 45393.4 212
148.0279 54016.3 252
151.0068 11164.5 52
151.9909 14789 69
152.989 3184.5 14
153.997 9705.5 45
164.0227 8762.5 41
167.0018 17236.9 80
168.0098 10361.2 48
168.9839 4274.6 20
169.0174 10579.8 49
173.0718 6532.5 30
178.992 17734.1 83
188.9657 86449.8 404
189.9736 64722.3 303
195.9945 2943.1 13
197.0027 9463.3 44
204.9606 28728.8 134
214.9688 112069.8 524
215.9528 35811.1 167
230.963 2784.5 13
232.9795 22945 107
364.0527 13835.6 64
//
