ACCESSION: MSBNK-LCSB-LU031052
RECORD_TITLE: Ingliforib; 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 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 4782
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4781
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 17362829.16992
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: splash10-002f-0915000000-c71f78f020581b7858a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0349 C4H4N- 1 66.0349 0.18
71.0138 C3H3O2- 2 71.0139 -0.39
73.0295 C3H5O2- 2 73.0295 0.37
100.0404 C4H6NO2- 2 100.0404 0.04
102.0561 C4H8NO2- 2 102.0561 0.04
124.0403 C6H6NO2- 2 124.0404 -1.16
130.0509 C5H8NO3- 2 130.051 -0.17
131.0503 C9H7O- 3 131.0502 0.15
133.0657 C9H9O- 3 133.0659 -1.29
149.0043 C8H4ClN- 2 149.0038 3.34
150.0116 C8H5ClN- 3 150.0116 -0.22
174.0561 C10H8NO2- 3 174.0561 0.51
175.0069 C9H4ClN2- 2 175.0068 0.2
178.0069 C9H5ClNO- 3 178.0065 1.92
190.0875 C11H12NO2- 4 190.0874 0.56
193.0173 C9H6ClN2O- 3 193.0174 -0.44
194.0012 C9H5ClNO2- 5 194.0014 -0.94
198.0919 C13H12NO- 4 198.0924 -2.71
205.0174 C10H6ClN2O- 3 205.0174 -0.1
206.001 C13H2O3- 5 206.0009 0.23
208.0169 C10H7ClNO2- 5 208.0171 -0.92
218.0818 C12H12NO3- 4 218.0823 -1.94
232.0044 C11H5ClN2O2- 4 232.0045 -0.53
233.0121 C11H6ClN2O2- 4 233.0123 -0.97
234.0201 C11H7ClN2O2- 4 234.0202 -0.05
238.0148 C13H4NO4- 4 238.0146 0.91
244.0979 C14H14NO3- 4 244.0979 -0.1
262.1084 C14H16NO4- 4 262.1085 -0.14
268.0533 C16H11ClNO- 5 268.0535 -0.62
281.0849 C17H14ClN2- 4 281.0851 -0.78
292.0539 C18H11ClNO- 4 292.0535 1.5
295.0642 C17H12ClN2O- 5 295.0644 -0.4
297.08 C17H14ClN2O- 4 297.08 0.03
307.0643 C18H12ClN2O- 5 307.0644 -0.2
325.0749 C18H14ClN2O2- 5 325.0749 -0.21
335.0596 C19H12ClN2O2- 4 335.0593 1.06
353.0697 C19H14ClN2O3- 3 353.0698 -0.47
438.1214 C23H21ClN3O4- 1 438.1226 -2.67
456.1331 C23H23ClN3O5- 1 456.1332 -0.09
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
66.0349 67699.4 9
71.0138 15162.4 2
73.0295 26636.4 3
100.0404 9874 1
102.0561 45923.2 6
124.0403 8537 1
130.0509 9892.5 1
131.0503 22036.8 3
133.0657 6939.2 1
149.0043 19538.2 2
150.0116 419156.2 60
174.0561 24068.2 3
175.0069 33281.8 4
178.0069 8920 1
190.0875 45244.9 6
193.0173 6878960.5 999
194.0012 84107 12
198.0919 21822.1 3
205.0174 53741.9 7
206.001 8139.3 1
208.0169 42259.9 6
218.0818 23160 3
232.0044 7016.7 1
233.0121 63449.2 9
234.0201 801324.2 116
238.0148 10016.6 1
244.0979 12012.9 1
262.1084 37728.7 5
268.0533 42982.3 6
281.0849 13188.3 1
292.0539 9015.3 1
295.0642 330892.1 48
297.08 104945.8 15
307.0643 69121.6 10
325.0749 4218808.5 612
335.0596 48537.3 7
353.0697 64379.6 9
438.1214 19435.6 2
456.1331 404078.2 58
//
