ACCESSION: MSBNK-LCSB-LU031053
RECORD_TITLE: Ingliforib; 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 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 4706
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4704
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 19656606.98242
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$SPLASH: splash10-0f6x-0930000000-e0773f7a2628c55465de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 0.53
  66.0349 C4H4N- 1 66.0349 -0.29
  70.0299 C3H4NO- 2 70.0298 0.97
  71.0139 C3H3O2- 2 71.0139 0.04
  73.0295 C3H5O2- 2 73.0295 0.26
  75.0089 C2H3O3- 1 75.0088 2.42
  82.0299 C4H4NO- 2 82.0298 1.27
  84.0091 C3H2NO2- 2 84.0091 0.15
  84.0454 C4H6NO- 2 84.0455 -0.5
  88.0404 C3H6NO2- 2 88.0404 -0.06
  98.0247 C4H4NO2- 2 98.0248 -0.5
  100.0405 C4H6NO2- 2 100.0404 0.73
  101.0271 C7H3N- 1 101.0271 0.08
  102.056 C4H8NO2- 2 102.0561 -0.33
  114.0349 C8H4N- 1 114.0349 -0.15
  116.0507 C8H6N- 1 116.0506 0.72
  118.0658 C8H8N- 1 118.0662 -3.23
  124.0402 C6H6NO2- 2 124.0404 -1.59
  130.0507 C5H8NO3- 2 130.051 -2.05
  131.05 C9H7O- 4 131.0502 -1.83
  133.066 C9H9O- 3 133.0659 1
  144.0454 C9H6NO- 3 144.0455 -0.53
  146.0611 C9H8NO- 3 146.0611 -0.59
  149.0031 C11HO- 3 149.0033 -1.27
  150.0115 C8H5ClN- 3 150.0116 -0.53
  162.0924 C10H12NO- 3 162.0924 -0.47
  164.9987 C8H4ClNO- 2 164.9987 -0.11
  174.0432 C9H6N2O2- 5 174.0435 -1.84
  174.0561 C10H8NO2- 3 174.0561 0.24
  174.0921 C11H12NO- 4 174.0924 -2
  175.0068 C9H4ClN2- 2 175.0068 -0.14
  178.0067 C9H5ClNO- 3 178.0065 1.14
  180.0221 C9H7ClNO- 4 180.0222 -0.53
  189.0226 C10H6ClN2- 3 189.0225 0.58
  190.0872 C11H12NO2- 4 190.0874 -0.73
  193.0173 C9H6ClN2O- 3 193.0174 -0.67
  194.0012 C9H5ClNO2- 5 194.0014 -1.18
  198.0434 C11H6N2O2- 5 198.0435 -0.19
  198.0921 C13H12NO- 4 198.0924 -1.79
  201.0309 C7H8ClN3O2- 5 201.0311 -0.55
  205.0173 C10H6ClN2O- 4 205.0174 -0.48
  206.0012 C13H2O3- 5 206.0009 1.12
  207.0328 C13H5NO2- 4 207.0326 1.17
  208.017 C10H7ClNO2- 5 208.0171 -0.62
  216.0096 C11H5ClN2O- 4 216.0096 0.23
  218.0822 C12H12NO3- 4 218.0823 -0.26
  232.0045 C11H5ClN2O2- 4 232.0045 -0.2
  233.0123 C11H6ClN2O2- 4 233.0123 -0.25
  234.0201 C11H7ClN2O2- 4 234.0202 -0.44
  238.015 C10H7ClN2O3- 4 238.0151 -0.49
  252.0586 C16H11ClN- 4 252.0586 0.3
  268.0532 C16H11ClNO- 5 268.0535 -0.85
  279.0695 C17H12ClN2- 4 279.0694 0.07
  280.0532 C17H11ClNO- 5 280.0535 -0.82
  281.0853 C17H14ClN2- 4 281.0851 0.85
  292.0535 C18H11ClNO- 5 292.0535 0.03
  295.0642 C17H12ClN2O- 5 295.0644 -0.5
  297.08 C17H14ClN2O- 4 297.08 0.03
  307.0644 C18H12ClN2O- 5 307.0644 0
  322.0513 C18H11ClN2O2- 5 322.0515 -0.47
  323.0588 C21H9NO3- 5 323.0588 -0.04
  325.0748 C18H14ClN2O2- 5 325.0749 -0.3
  335.0591 C19H12ClN2O2- 4 335.0593 -0.58
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  59.0139 5774 1
  66.0349 241624.3 50
  70.0299 6753.1 1
  71.0139 25094 5
  73.0295 24788.9 5
  75.0089 6999.7 1
  82.0299 5907.8 1
  84.0091 8072.3 1
  84.0454 7965.9 1
  88.0404 20787.5 4
  98.0247 7037.4 1
  100.0405 62061.9 12
  101.0271 6353.1 1
  102.056 83610 17
  114.0349 12216.5 2
  116.0507 7516.8 1
  118.0658 5059.5 1
  124.0402 17813.9 3
  130.0507 6885.4 1
  131.05 32569.3 6
  133.066 6999 1
  144.0454 6040.5 1
  146.0611 32786 6
  149.0031 25128.4 5
  150.0115 2574877 538
  162.0924 8313.2 1
  164.9987 104256.4 21
  174.0432 5765.1 1
  174.0561 57204.1 11
  174.0921 8697 1
  175.0068 92692.5 19
  178.0067 23940.2 5
  180.0221 15604.2 3
  189.0226 8083.1 1
  190.0872 20409.9 4
  193.0173 4777581 999
  194.0012 77528.9 16
  198.0434 8807.9 1
  198.0921 24676.3 5
  201.0309 15758 3
  205.0173 304705.9 63
  206.0012 14349.8 3
  207.0328 28233.6 5
  208.017 77930 16
  216.0096 11425.6 2
  218.0822 10063.7 2
  232.0045 32650.6 6
  233.0123 144675.4 30
  234.0201 2133397.2 446
  238.015 130789.3 27
  252.0586 9048.6 1
  268.0532 70255.6 14
  279.0695 11723.3 2
  280.0532 23270.7 4
  281.0853 18659.6 3
  292.0535 10481.5 2
  295.0642 199308.4 41
  297.08 53966.3 11
  307.0644 118104.1 24
  322.0513 6044.2 1
  323.0588 32234 6
  325.0748 295912.6 61
  335.0591 37018.3 7
//