ACCESSION: MSBNK-LCSB-LU031054
RECORD_TITLE: Ingliforib; 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 310
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4213
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4211
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.345 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9855
MS$FOCUSED_ION: PRECURSOR_M/Z 456.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12006481.94189
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-0910000000-f54a08d50c442e1f5bab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0298 C2H4NO- 1 58.0298 -0.28
59.0138 C2H3O2- 1 59.0139 -0.11
66.0349 C4H4N- 1 66.0349 0.07
68.0142 C3H2NO- 2 68.0142 0.19
70.0299 C3H4NO- 2 70.0298 1.56
71.0139 C3H3O2- 2 71.0139 0.73
72.993 C2HO3- 1 72.9931 -1.33
73.0295 C3H5O2- 2 73.0295 -0.2
75.0088 C2H3O3- 1 75.0088 0.16
82.0298 C4H4NO- 2 82.0298 -0.21
84.009 C3H2NO2- 2 84.0091 -0.9
84.0455 C4H6NO- 2 84.0455 0.08
86.0248 C3H4NO2- 2 86.0248 0.29
88.0406 C3H6NO2- 2 88.0404 2.05
91.0554 C7H7- 1 91.0553 0.64
94.03 C5H4NO- 2 94.0298 1.91
96.0457 C5H6NO- 2 96.0455 1.97
98.0247 C4H4NO2- 2 98.0248 -0.15
100.0405 C4H6NO2- 2 100.0404 0.7
101.0271 C7H3N- 1 101.0271 0.31
102.0561 C4H8NO2- 2 102.0561 0.3
114.0349 C8H4N- 1 114.0349 0.02
116.0352 C4H6NO3- 2 116.0353 -0.68
116.0507 C8H6N- 1 116.0506 1.05
117.0345 C8H5O- 3 117.0346 -0.55
118.0663 C8H8N- 1 118.0662 0.28
119.0503 C8H7O- 3 119.0502 0.17
124.0404 C6H6NO2- 2 124.0404 -0.07
125.0038 C6H4ClN- 2 125.0038 0.55
131.0503 C9H7O- 3 131.0502 0.66
144.0454 C9H6NO- 3 144.0455 -0.73
146.0483 C8H6N2O- 4 146.0486 -1.66
146.0612 C9H8NO- 2 146.0611 0.51
149.0038 C8H4ClN- 2 149.0038 0.46
150.0117 C8H5ClN- 3 150.0116 0.58
164.9988 C8H4ClNO- 2 164.9987 0.66
173.0356 C9H5N2O2- 4 173.0357 -0.02
174.0118 C10H5ClN- 3 174.0116 1.41
174.0562 C10H8NO2- 3 174.0561 1.13
175.007 C9H4ClN2- 2 175.0068 0.75
177.0226 C9H6ClN2- 2 177.0225 0.8
178.0067 C9H5ClNO- 3 178.0065 1.03
188.0146 C10H5ClN2- 3 188.0147 -0.43
189.0223 C10H6ClN2- 3 189.0225 -0.8
191.002 C9H4ClN2O- 2 191.0018 1.22
193.0176 C9H6ClN2O- 3 193.0174 0.71
194.0015 C9H5ClNO2- 5 194.0014 0.21
198.0436 C11H6N2O2- 5 198.0435 0.44
198.092 C13H12NO- 4 198.0924 -2.16
201.0311 C7H8ClN3O2- 5 201.0311 0.02
202.0388 C7H9ClN3O2- 5 202.0389 -0.41
205.0175 C10H6ClN2O- 3 205.0174 0.64
207.0332 C10H8ClN2O- 3 207.0331 0.45
208.0169 C10H7ClNO2- 5 208.0171 -0.97
216.0098 C11H5ClN2O- 3 216.0096 0.82
217.0176 C11H6ClN2O- 3 217.0174 0.97
232.005 C11H5ClN2O2- 4 232.0045 2.29
233.0126 C11H6ClN2O2- 4 233.0123 1.18
234.0204 C11H7ClN2O2- 4 234.0202 1.07
238.0154 C10H7ClN2O3- 4 238.0151 1.42
252.0591 C16H11ClN- 5 252.0586 2.25
268.0539 C16H11ClNO- 4 268.0535 1.67
279.0697 C17H12ClN2- 4 279.0694 0.72
295.0657 C17H12ClN2O- 3 295.0644 4.48
297.0807 C17H14ClN2O- 4 297.08 2.23
307.065 C18H12ClN2O- 4 307.0644 2.21
335.0593 C19H12ClN2O2- 4 335.0593 0.08
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
58.0298 5703.4 1
59.0138 5278.1 1
66.0349 313938.4 106
68.0142 5061.4 1
70.0299 15399.9 5
71.0139 38117.7 12
72.993 3651.5 1
73.0295 25714.7 8
75.0088 3267.4 1
82.0298 15753.9 5
84.009 10694.7 3
84.0455 19058.4 6
86.0248 5040.9 1
88.0406 17008.9 5
91.0554 17760.7 6
94.03 3608.5 1
96.0457 3511.1 1
98.0247 8158.5 2
100.0405 76367.9 25
101.0271 33105.4 11
102.0561 64303 21
114.0349 77933.4 26
116.0352 3513.2 1
116.0507 23706.5 8
117.0345 6996.6 2
118.0663 5924.6 2
119.0503 5598.6 1
124.0404 7684 2
125.0038 4846.9 1
131.0503 13190.2 4
144.0454 10266.7 3
146.0483 6397.7 2
146.0612 18785.4 6
149.0038 34058.7 11
150.0117 2957026 999
164.9988 268916.1 90
173.0356 3413.6 1
174.0118 9710.4 3
174.0562 11935.1 4
175.007 141271.1 47
177.0226 4546.8 1
178.0067 28760.1 9
188.0146 13394.9 4
189.0223 8469.2 2
191.002 12646.3 4
193.0176 846481 285
194.0015 15471.2 5
198.0436 10699.2 3
198.092 8356.1 2
201.0311 12952.2 4
202.0388 5936.1 2
205.0175 152308.8 51
207.0332 11361.4 3
208.0169 17275.1 5
216.0098 30602.9 10
217.0176 14439.3 4
232.005 13127.5 4
233.0126 46307.8 15
234.0204 424954 143
238.0154 62636.6 21
252.0591 15464.8 5
268.0539 21553.2 7
279.0697 4645.2 1
295.0657 12778.6 4
297.0807 5551.9 1
307.065 33201.4 11
335.0593 6393.9 2
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