ACCESSION: MSBNK-LCSB-LU031002
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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9091
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9086
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.388 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 458.1477
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7023593.0625
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$SPLASH: splash10-004i-0902000000-032a46df3ebbb7849485
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.65
  68.0494 C4H6N+ 1 68.0495 -1.34
  69.0333 C4H5O+ 2 69.0335 -2.18
  86.0237 C3H4NO2+ 2 86.0237 0.35
  86.0601 C4H8NO+ 2 86.06 0.16
  91.0542 C7H7+ 1 91.0542 -0.07
  104.0706 C4H10NO2+ 2 104.0706 -0.23
  105.0698 C8H9+ 1 105.0699 -0.47
  115.0541 C9H7+ 1 115.0542 -1
  120.0808 C8H10N+ 1 120.0808 0
  123.0001 C7H4Cl+ 1 122.9996 3.76
  130.0499 C5H8NO3+ 2 130.0499 0.49
  132.0808 C9H10N+ 1 132.0808 -0.15
  133.0647 C9H9O+ 3 133.0648 -0.78
  143.0491 C10H7O+ 3 143.0491 -0.32
  144.0656 C6H10NO3+ 2 144.0655 0.28
  146.0602 C9H8NO+ 2 146.06 0.81
  148.0604 C5H10NO4+ 2 148.0604 0.01
  150.0913 C9H12NO+ 3 150.0913 -0.03
  152.0261 C8H7ClN+ 3 152.0262 -0.11
  158.06 C10H8NO+ 3 158.06 -0.45
  159.0764 C6H11N2O3+ 4 159.0764 0
  160.0758 C10H10NO+ 3 160.0757 0.55
  161.0596 C10H9O2+ 4 161.0597 -0.54
  162.076 C6H12NO4+ 2 162.0761 -0.47
  164.026 C9H7ClN+ 3 164.0262 -0.72
  178.0054 C9H5ClNO+ 4 178.0054 -0.21
  192.0453 C10H9ClN2+ 2 192.0449 2.35
  194.1176 C11H16NO2+ 4 194.1176 0.46
  195.0321 C9H8ClN2O+ 3 195.032 0.87
  206.1171 C12H16NO2+ 4 206.1176 -2.16
  209.0477 C10H10ClN2O+ 3 209.0476 0.35
  218.1171 C13H16NO2+ 4 218.1176 -1.88
  236.0111 C11H7ClNO3+ 5 236.0109 0.76
  242.0734 C15H13ClN+ 4 242.0731 1.21
  246.1125 C14H16NO3+ 4 246.1125 0.12
  263.139 C14H19N2O3+ 5 263.139 0.12
  264.123 C14H18NO4+ 4 264.123 -0.13
  266.0733 C17H13ClN+ 5 266.0731 0.59
  281.1496 C14H21N2O4+ 4 281.1496 -0.09
  309.079 C18H14ClN2O+ 5 309.0789 0.22
  327.0895 C18H16ClN2O2+ 5 327.0895 -0.03
  339.0734 C15H16ClN2O5+ 5 339.0742 -2.44
  355.0843 C19H16ClN2O3+ 3 355.0844 -0.33
  387.9631 C23HClN2O3+ 1 387.967 -10.06
  440.1373 C23H23ClN3O4+ 1 440.1372 0.39
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  58.0651 12365 5
  68.0494 26459.9 11
  69.0333 4553.3 1
  86.0237 3907.4 1
  86.0601 47774 19
  91.0542 125424.4 52
  104.0706 1282929.9 535
  105.0698 6161.9 2
  115.0541 26699.1 11
  120.0808 415475 173
  123.0001 7712.6 3
  130.0499 107500 44
  132.0808 1445805.1 602
  133.0647 48698.8 20
  143.0491 39978.7 16
  144.0656 19812.7 8
  146.0602 5848 2
  148.0604 31012.8 12
  150.0913 234981.2 98
  152.0261 79024.3 32
  158.06 23065.9 9
  159.0764 8287.3 3
  160.0758 43511.9 18
  161.0596 32048.8 13
  162.076 126447.7 52
  164.026 3809.1 1
  178.0054 2395321.8 999
  192.0453 3100 1
  194.1176 6023 2
  195.0321 33980.7 14
  206.1171 3982.7 1
  209.0477 5336.4 2
  218.1171 4362.2 1
  236.0111 25910 10
  242.0734 10333.1 4
  246.1125 67941.4 28
  263.139 34440.5 14
  264.123 69466.5 28
  266.0733 25080.6 10
  281.1496 293182.5 122
  309.079 157584.7 65
  327.0895 1559854.9 650
  339.0734 4139 1
  355.0843 33670.2 14
  387.9631 4177.4 1
  440.1373 415718.6 173
//