ACCESSION: MSBNK-LCSB-LU030354
RECORD_TITLE: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 303
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 4784
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4783

CH$NAME: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid
CH$NAME: 2-(4-(Diethylamino)-2-hydroxybenzoyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₉NO₄
CH$EXACT_MASS: 313.1314
CH$SMILES: CCN(CC)C1=CC(O)=C(C=C1)C(=O)C1=C(C=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)
CH$LINK: CAS 5809-23-4
CH$LINK: PUBCHEM CID:79878
CH$LINK: INCHIKEY FQNKTJPBXAZUGC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 72169

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.529 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 307.0977
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25311720.33203
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$SPLASH: splash10-00di-0290000000-9931ffc862fb31d2b400
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0455 C7H6NO- 1 120.0455 0.13
  121.0295 C7H5O2- 1 121.0295 0.02
  134.0614 C8H8NO- 1 134.0611 1.61
  135.069 C8H9NO- 1 135.069 0.38
  136.0768 C8H10NO- 1 136.0768 -0.05
  164.1081 C10H14NO- 1 164.1081 -0.06
  169.0659 C12H9O- 1 169.0659 0.09
  182.0375 C12H6O2- 1 182.0373 0.93
  183.0121 C14HN- 1 183.0114 3.36
  184.016 C11H4O3- 1 184.0166 -2.98
  184.0531 C12H8O2- 1 184.053 0.71
  194.0609 C13H8NO- 2 194.0611 -1.18
  195.0451 C13H7O2- 1 195.0452 -0.03
  196.0404 C12H6NO2- 1 196.0404 0.08
  196.0767 C13H10NO- 2 196.0768 -0.43
  197.0609 C13H9O2- 1 197.0608 0.46
  209.0482 C13H7NO2- 1 209.0482 -0.06
  210.0562 C13H8NO2- 1 210.0561 0.68
  211.0637 C13H9NO2- 1 211.0639 -0.61
  211.0763 C14H11O2- 1 211.0765 -0.62
  212.0719 C13H10NO2- 1 212.0717 0.84
  220.0771 C15H10NO- 2 220.0768 1.54
  221.0847 C15H11NO- 2 221.0846 0.51
  222.0558 C14H8NO2- 1 222.0561 -0.95
  223.0641 C14H9NO2- 1 223.0639 0.98
  223.0766 C15H11O2- 1 223.0765 0.76
  224.0717 C14H10NO2- 1 224.0717 -0.11
  238.0511 C14H8NO3- 1 238.051 0.36
  238.0874 C15H12NO2- 1 238.0874 0.01
  239.0952 C15H13NO2- 1 239.0952 0.27
  240.103 C15H14NO2- 1 240.103 0.02
  252.0668 C15H10NO3- 1 252.0666 0.69
  252.1027 C16H14NO2- 1 252.103 -1.22
  256.0749 C15H12O4- 2 256.0741 3
  268.1344 C17H18NO2- 1 268.1343 0.19
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  120.0455 515349.3 63
  121.0295 668973.5 82
  134.0614 19630.8 2
  135.069 306630.4 37
  136.0768 54549.9 6
  164.1081 283807.4 35
  169.0659 72457.2 8
  182.0375 8902.8 1
  183.0121 23329.4 2
  184.016 19379 2
  184.0531 37694.5 4
  194.0609 11709.7 1
  195.0451 12527.5 1
  196.0404 9821.3 1
  196.0767 110127.1 13
  197.0609 42543.7 5
  209.0482 8762.1 1
  210.0562 100960.9 12
  211.0637 26536.2 3
  211.0763 9848.6 1
  212.0719 53055.1 6
  220.0771 10618.5 1
  221.0847 10698 1
  222.0558 37241.9 4
  223.0641 24960.3 3
  223.0766 96558.5 11
  224.0717 8092280 999
  238.0511 53386.3 6
  238.0874 457914.8 56
  239.0952 65712.1 8
  240.103 165275.7 20
  252.0668 9687.1 1
  252.1027 15350.1 1
  256.0749 8620.8 1
  268.1344 245815 30
//