ACCESSION: MSBNK-LCSB-LU031056
RECORD_TITLE: Ingliforib; LC-ESI-QFT; MS2; CE: 90; 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 4226
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4224
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16894269.96582
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: splash10-0wmi-3900000000-c9dae89b1deef8570dd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0299 C2H4NO- 1 58.0298 0.38
59.0138 C2H3O2- 1 59.0139 -0.11
66.035 C4H4N- 1 66.0349 0.42
68.0142 C3H2NO- 2 68.0142 0.75
70.0299 C3H4NO- 2 70.0298 0.47
71.0139 C3H3O2- 2 71.0139 0.41
72.9931 C2HO3- 1 72.9931 0.03
73.0295 C3H5O2- 2 73.0295 0.01
75.0089 C2H3O3- 1 75.0088 2.09
76.0193 C5H2N- 1 76.0193 -0.22
81.9935 C3NO2- 2 81.9935 0.74
82.0298 C4H4NO- 2 82.0298 -0.3
84.0091 C3H2NO2- 2 84.0091 0.46
84.0455 C4H6NO- 2 84.0455 0.44
85.017 C3H3NO2- 2 85.0169 0.81
86.0247 C3H4NO2- 2 86.0248 -0.06
88.0404 C3H6NO2- 2 88.0404 0.14
90.0351 C6H4N- 1 90.0349 1.45
91.0553 C7H7- 1 91.0553 -0.37
94.0299 C5H4NO- 2 94.0298 1.02
96.0456 C5H6NO- 2 96.0455 0.78
98.0248 C4H4NO2- 2 98.0248 0.7
100.0405 C4H6NO2- 2 100.0404 0.93
101.0271 C7H3N- 1 101.0271 0.47
102.0561 C4H8NO2- 2 102.0561 0.6
111.0007 C6H4Cl- 1 111.0007 -0.09
114.0349 C8H4N- 1 114.0349 0.22
116.0506 C8H6N- 1 116.0506 0.66
117.0222 C7H3NO- 2 117.022 1.23
117.0346 C8H5O- 3 117.0346 0.49
118.0662 C8H8N- 1 118.0662 -0.37
125.0039 C6H4ClN- 2 125.0038 0.68
126.9957 C6H4ClO- 2 126.9956 0.69
135.996 C7H3ClN- 2 135.996 0.66
139.0303 C9H3N2- 2 139.0302 0.76
144.0456 C9H6NO- 2 144.0455 0.86
146.0487 C8H6N2O- 3 146.0486 1.05
149.0039 C8H4ClN- 2 149.0038 0.87
150.0117 C8H5ClN- 3 150.0116 0.68
151.9913 C7H3ClNO- 2 151.9909 3.07
164.9988 C8H4ClNO- 2 164.9987 0.84
174.012 C10H5ClN- 3 174.0116 2.03
175.007 C9H4ClN2- 2 175.0068 0.75
178.0068 C9H5ClNO- 3 178.0065 1.63
179.9857 C8H3ClNO2- 3 179.9858 -0.49
188.015 C10H5ClN2- 2 188.0147 1.68
191.0018 C9H4ClN2O- 3 191.0018 -0.06
193.0174 C9H6ClN2O- 3 193.0174 -0.32
205.0176 C10H6ClN2O- 3 205.0174 0.79
217.0181 C11H6ClN2O- 2 217.0174 2.94
233.013 C11H6ClN2O2- 5 233.0123 3.08
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
58.0299 7900.2 8
59.0138 6051.4 6
66.035 506482.4 537
68.0142 13870.8 14
70.0299 15706.6 16
71.0139 43346.5 46
72.9931 3749.4 3
73.0295 17292.7 18
75.0089 3021.7 3
76.0193 7307.1 7
81.9935 4371.8 4
82.0298 19746.6 20
84.0091 4162.4 4
84.0455 9074.2 9
85.017 5274 5
86.0247 5064.9 5
88.0404 3360.2 3
90.0351 6208.5 6
91.0553 3983.4 4
94.0299 2007.4 2
96.0456 8224.1 8
98.0248 5455.9 5
100.0405 43628.7 46
101.0271 44242.3 46
102.0561 15095.5 16
111.0007 10843.9 11
114.0349 328520.2 348
116.0506 25185.5 26
117.0222 3145.1 3
117.0346 8488.6 9
118.0662 3082.1 3
125.0039 3501.9 3
126.9957 25945.1 27
135.996 7884.3 8
139.0303 63254.7 67
144.0456 2744.5 2
146.0487 4804.7 5
149.0039 33479.3 35
150.0117 940994.2 999
151.9913 6700 7
164.9988 186609 198
174.012 8951.4 9
175.007 109363.4 116
178.0068 9591.7 10
179.9857 11728.4 12
188.015 5314.5 5
191.0018 7344 7
193.0174 20767.9 22
205.0176 15501.9 16
217.0181 7143.9 7
233.013 2737.7 2
//
