ACCESSION: MSBNK-LCSB-LU031003
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 9133
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9130
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.390 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 5886502.875
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$SPLASH: splash10-004i-0900000000-1524591e2dc93f446417
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.14
  68.0494 C4H6N+ 1 68.0495 -0.54
  69.0334 C4H5O+ 2 69.0335 -1.6
  86.0236 C3H4NO2+ 2 86.0237 -0.21
  86.06 C4H8NO+ 2 86.06 -0.22
  91.0542 C7H7+ 1 91.0542 0.08
  93.07 C7H9+ 1 93.0699 1.6
  102.055 C4H8NO2+ 2 102.055 0.28
  103.0543 C8H7+ 1 103.0542 0.55
  104.0706 C4H10NO2+ 2 104.0706 -0.23
  105.0699 C8H9+ 1 105.0699 0.26
  115.0542 C9H7+ 1 115.0542 -0.16
  117.0572 C8H7N+ 1 117.0573 -0.91
  117.0699 C9H9+ 1 117.0699 0.37
  120.0808 C8H10N+ 1 120.0808 0.04
  122.9993 C7H4Cl+ 1 122.9996 -2.82
  130.0499 C5H8NO3+ 2 130.0499 0.22
  130.065 C9H8N+ 1 130.0651 -1.17
  132.0808 C9H10N+ 1 132.0808 -0.07
  133.0647 C9H9O+ 3 133.0648 -0.34
  143.0492 C10H7O+ 3 143.0491 0.18
  144.0655 C6H10NO3+ 3 144.0655 -0.28
  146.0601 C9H8NO+ 2 146.06 0.56
  148.0603 C5H10NO4+ 2 148.0604 -1.07
  150.0914 C9H12NO+ 3 150.0913 0.11
  152.026 C8H7ClN+ 3 152.0262 -0.88
  158.0599 C10H8NO+ 3 158.06 -0.82
  159.0764 C6H11N2O3+ 4 159.0764 -0.37
  160.0606 C6H10NO4+ 2 160.0604 0.83
  160.0756 C10H10NO+ 3 160.0757 -0.3
  162.0761 C6H12NO4+ 2 162.0761 0.01
  164.0261 C9H7ClN+ 3 164.0262 -0.33
  164.9977 C8H4ClNO+ 2 164.9976 0.39
  168.0212 C8H7ClNO+ 3 168.0211 0.62
  178.0054 C9H5ClNO+ 4 178.0054 -0.29
  192.0445 C13H6NO+ 4 192.0444 0.52
  195.0322 C9H8ClN2O+ 2 195.032 1.34
  218.1174 C13H16NO2+ 4 218.1176 -0.71
  246.1123 C14H16NO3+ 4 246.1125 -0.55
  261.0313 C14H10ClO3+ 6 261.0313 0.07
  262.0389 C14H11ClO3+ 7 262.0391 -0.78
  263.1391 C14H19N2O3+ 6 263.139 0.35
  264.123 C14H18NO4+ 4 264.123 -0.13
  305.0475 C18H10ClN2O+ 5 305.0476 -0.32
  309.0789 C18H14ClN2O+ 5 309.0789 -0.06
  327.0894 C18H16ClN2O2+ 5 327.0895 -0.26
  440.1376 C23H23ClN3O4+ 1 440.1372 1.06
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  58.0651 44374.7 8
  68.0494 62193.4 11
  69.0334 15556.4 2
  86.0236 35789.7 6
  86.06 131735.4 25
  91.0542 230370.4 44
  93.07 6528.2 1
  102.055 9384.3 1
  103.0543 14762.4 2
  104.0706 837713.9 160
  105.0699 40183.5 7
  115.0542 152065.2 29
  117.0572 38066.7 7
  117.0699 11242.1 2
  120.0808 880568.9 168
  122.9993 30062.2 5
  130.0499 117353.8 22
  130.065 23818.7 4
  132.0808 911671.6 174
  133.0647 71834 13
  143.0492 62450.3 11
  144.0655 90403 17
  146.0601 7564.7 1
  148.0603 32405.3 6
  150.0914 291523.2 55
  152.026 64447.7 12
  158.0599 21480.4 4
  159.0764 8452.8 1
  160.0606 7935.8 1
  160.0756 66698.1 12
  162.0761 293429 56
  164.0261 5283.3 1
  164.9977 7041.9 1
  168.0212 10815 2
  178.0054 5227252.5 999
  192.0445 5778.8 1
  195.0322 6180.7 1
  218.1174 19969.8 3
  246.1123 31807.1 6
  261.0313 6246.5 1
  262.0389 23982.5 4
  263.1391 10253.3 1
  264.123 25304.1 4
  305.0475 8348.1 1
  309.0789 11909.4 2
  327.0894 20619.2 3
  440.1376 6166.5 1
//