ACCESSION: MSBNK-LCSB-LU031055
RECORD_TITLE: Ingliforib; 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 310
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4688
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4686
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ingliforib
CH$NAME: 5-chloro-N-[(2S,3R)-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H24ClN3O5
CH$EXACT_MASS: 457.1404
CH$SMILES: O[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1)C(=O)N1C[C@H](O)[C@H](O)C1
CH$IUPAC: InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)/t17-,19-,20+,21+/m0/s1
CH$LINK: CAS
186392-65-4
CH$LINK: KEGG
D04537
CH$LINK: PUBCHEM
CID:6451325
CH$LINK: INCHIKEY
GVDRRZOORHCTAN-MJUUVYJYSA-N
CH$LINK: CHEMSPIDER
4953797
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 17.367 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 329.1063
MS$FOCUSED_ION: PRECURSOR_M/Z 456.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16067016.75977
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: splash10-0udi-1900000000-bf004fd6c247c4f7baeb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 2 57.0346 -0.59
58.0298 C2H4NO- 1 58.0298 -0.47
59.0138 C2H3O2- 1 59.0139 -0.57
66.0349 C4H4N- 1 66.0349 0.18
68.0141 C3H2NO- 2 68.0142 -0.62
70.0298 C3H4NO- 2 70.0298 0.1
71.0139 C3H3O2- 2 71.0139 0.25
72.9933 C2HO3- 1 72.9931 1.95
73.0295 C3H5O2- 2 73.0295 0.58
75.0086 C2H3O3- 1 75.0088 -2.37
76.0193 C5H2N- 1 76.0193 0.7
81.9934 C3NO2- 2 81.9935 -0.76
82.0298 C4H4NO- 2 82.0298 -0.59
84.009 C3H2NO2- 2 84.0091 -0.85
84.0455 C4H6NO- 2 84.0455 0.41
85.0168 C3H3NO2- 2 85.0169 -1.29
86.0247 C3H4NO2- 2 86.0248 -0.05
88.0404 C3H6NO2- 2 88.0404 0.11
91.0555 C7H7- 1 91.0553 1.47
94.03 C5H4NO- 2 94.0298 2.19
96.0454 C5H6NO- 2 96.0455 -0.84
98.0248 C4H4NO2- 2 98.0248 0.12
100.0405 C4H6NO2- 2 100.0404 0.5
101.0271 C7H3N- 1 101.0271 0.08
102.056 C4H8NO2- 2 102.0561 -0.04
111.0007 C6H4Cl- 1 111.0007 -0.29
114.0349 C8H4N- 1 114.0349 -0.21
116.0352 C4H6NO3- 2 116.0353 -1.08
116.0506 C8H6N- 1 116.0506 0.19
117.0217 C7H3NO- 2 117.022 -2.9
117.0343 C8H5O- 3 117.0346 -2.27
118.0299 C7H4NO- 2 118.0298 0.39
118.0661 C8H8N- 1 118.0662 -0.71
119.0501 C8H7O- 3 119.0502 -1.01
125.004 C6H4ClN- 2 125.0038 1.47
126.9958 C6H4ClO- 2 126.9956 1.07
131.0375 C8H5NO- 2 131.0377 -1.57
131.0502 C9H7O- 3 131.0502 -0.54
135.996 C7H3ClN- 2 135.996 0.15
139.0303 C9H3N2- 2 139.0302 0.73
144.0454 C9H6NO- 3 144.0455 -0.42
146.0249 C8H4NO2- 2 146.0248 0.83
146.0484 C8H6N2O- 4 146.0486 -1.41
146.0609 C9H8NO- 3 146.0611 -1.74
147.0327 C8H5NO2- 2 147.0326 0.63
149.0036 C8H4ClN- 2 149.0038 -0.86
150.0116 C8H5ClN- 3 150.0116 -0.22
151.9906 C7H3ClNO- 2 151.9909 -1.53
154.9908 C7H4ClO2- 2 154.9905 2.03
164.0271 C9H7ClN- 3 164.0273 -0.83
164.9987 C8H4ClNO- 2 164.9987 -0.11
174.0117 C10H5ClN- 3 174.0116 0.52
174.0436 C9H6N2O2- 4 174.0435 0.96
175.0068 C9H4ClN2- 3 175.0068 -0.32
178.0067 C9H5ClNO- 3 178.0065 0.8
179.9857 C8H3ClNO2- 3 179.9858 -0.56
180.0227 C9H7ClNO- 3 180.0222 2.86
188.0146 C10H5ClN2- 3 188.0147 -0.49
189.0223 C10H6ClN2- 3 189.0225 -0.88
191.0019 C9H4ClN2O- 3 191.0018 0.97
193.0174 C9H6ClN2O- 3 193.0174 -0.2
195.0092 C9H6ClNO2- 5 195.0093 -0.37
202.0386 C10H6N2O3- 5 202.0384 1.12
205.0174 C10H6ClN2O- 3 205.0174 -0.25
207.0328 C13H5NO2- 4 207.0326 1.1
216.0097 C11H5ClN2O- 3 216.0096 0.44
217.0172 C11H6ClN2O- 4 217.0174 -0.88
232.0045 C11H5ClN2O2- 4 232.0045 0
233.0124 C11H6ClN2O2- 4 233.0123 0.47
234.0201 C11H7ClN2O2- 4 234.0202 -0.37
238.0147 C13H4NO4- 4 238.0146 0.34
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
57.0346 4487.1 2
58.0298 9249.7 4
59.0138 5252.7 2
66.0349 426418.5 211
68.0141 9538.7 4
70.0298 14280.8 7
71.0139 41817.7 20
72.9933 2628.3 1
73.0295 20663.2 10
75.0086 2399.2 1
76.0193 6202.5 3
81.9934 2669.5 1
82.0298 18925 9
84.009 8215.7 4
84.0455 13348 6
85.0168 3236 1
86.0247 4538.8 2
88.0404 11475.4 5
91.0555 5156.8 2
94.03 3661.4 1
96.0454 4558.4 2
98.0248 9322.9 4
100.0405 59335.8 29
101.0271 53085.5 26
102.056 40276.2 19
111.0007 4616.8 2
114.0349 213741.5 105
116.0352 4415.7 2
116.0506 29688.7 14
117.0217 4325.6 2
117.0343 6937.2 3
118.0299 3558.2 1
118.0661 5101.2 2
119.0501 4896.7 2
125.004 6178.8 3
126.9958 14647.7 7
131.0375 3891.5 1
131.0502 4271.2 2
135.996 4415.3 2
139.0303 21977.5 10
144.0454 7163.7 3
146.0249 2686.5 1
146.0484 6581.8 3
146.0609 6384.5 3
147.0327 3791.8 1
149.0036 25158.9 12
150.0116 2016304.6 999
151.9906 6375.1 3
154.9908 3632 1
164.0271 2713.5 1
164.9987 262912.8 130
174.0117 9189.6 4
174.0436 3266.2 1
175.0068 144459.5 71
178.0067 24504.2 12
179.9857 5838.4 2
180.0227 3658.1 1
188.0146 16384.7 8
189.0223 4164.4 2
191.0019 13818.8 6
193.0174 145745.9 72
195.0092 2953.3 1
202.0386 2841.9 1
205.0174 45849.1 22
207.0328 3223.6 1
216.0097 13786.8 6
217.0172 14179.2 7
232.0045 2713.7 1
233.0124 14966.2 7
234.0201 31157.6 15
238.0147 6409.8 3
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