ACCESSION: MSBNK-LCSB-LU031001
RECORD_TITLE: Ingliforib; LC-ESI-QFT; MS2; CE: 15; 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 9148
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9144
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17.390 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 458.1477
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7133066.5
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: splash10-0zi0-0609200000-d61b8616b8ed63971d09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0653 C3H8N+ 1 58.0651 2.31
68.0494 C4H6N+ 1 68.0495 -0.76
74.0963 C4H12N+ 1 74.0964 -1.93
86.0599 C4H8NO+ 2 86.06 -1.29
91.0545 C7H7+ 1 91.0542 2.59
104.0705 C4H10NO2+ 2 104.0706 -0.67
120.0808 C8H10N+ 1 120.0808 -0.08
132.0806 C9H10N+ 1 132.0808 -1.45
133.0642 C9H9O+ 4 133.0648 -4.47
161.0598 C10H9O2+ 4 161.0597 0.71
162.076 C6H12NO4+ 2 162.0761 -0.37
178.0067 C9H5ClNO+ 2 178.0054 7.34
236.0104 C14H4O4+ 6 236.0104 -0.07
246.1124 C14H16NO3+ 4 246.1125 -0.12
263.1389 C14H19N2O3+ 5 263.139 -0.58
281.1494 C14H21N2O4+ 4 281.1496 -0.53
307.1288 C15H19N2O5+ 7 307.1288 -0.19
309.0788 C18H14ClN2O+ 5 309.0789 -0.26
327.0894 C18H16ClN2O2+ 5 327.0895 -0.35
341.024 C21H8ClNO2+ 5 341.0238 0.62
355.0843 C19H16ClN2O3+ 3 355.0844 -0.41
440.1373 C23H23ClN3O4+ 1 440.1372 0.23
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
58.0653 3227.1 1
68.0494 4494.4 2
74.0963 2645.8 1
86.0599 9681.9 4
91.0545 3953.9 1
104.0705 2234884.8 999
120.0808 29613.9 13
132.0806 37897.9 16
133.0642 2670.3 1
161.0598 21986.4 9
162.076 3329 1
178.0067 86640.1 38
236.0104 2697.6 1
246.1124 11126.9 4
263.1389 2810.9 1
281.1494 89257.1 39
307.1288 39307.7 17
309.0788 8447.9 3
327.0894 1516940.5 678
341.024 35909.7 16
355.0843 1579860.9 706
440.1373 821129.3 367
//
