ACCESSION: MSBNK-LCSB-LU030353
RECORD_TITLE: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid; 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 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 4768
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4766
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.529 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 23001530.53906
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$SPLASH: splash10-00di-0190000000-ff027bf769a42f733791
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0454 C7H6NO- 1 120.0455 -0.82
  121.0294 C7H5O2- 1 121.0295 -0.48
  134.0613 C8H8NO- 1 134.0611 0.93
  135.0689 C8H9NO- 1 135.069 -0.18
  136.0768 C8H10NO- 1 136.0768 -0.16
  164.108 C10H14NO- 1 164.1081 -0.62
  169.0659 C12H9O- 1 169.0659 -0.18
  183.0122 C14HN- 1 183.0114 4.27
  184.0152 C11H4O3- 1 184.0166 -7.7
  184.0529 C12H8O2- 1 184.053 -0.37
  195.0454 C13H7O2- 1 195.0452 1.46
  196.0765 C13H10NO- 2 196.0768 -1.45
  197.061 C13H9O2- 1 197.0608 1.01
  197.0972 C14H13O- 1 197.0972 0.03
  210.0562 C13H8NO2- 1 210.0561 0.68
  211.0633 C13H9NO2- 1 211.0639 -2.56
  212.0721 C13H10NO2- 1 212.0717 1.78
  221.0846 C15H11NO- 2 221.0846 -0.25
  222.0558 C14H8NO2- 1 222.0561 -1.23
  223.065 C14H9NO2- 1 223.0639 5.15
  223.0763 C15H11O2- 1 223.0765 -0.61
  224.0716 C14H10NO2- 1 224.0717 -0.45
  225.0796 C14H11NO2- 1 225.0795 0.17
  225.092 C15H13O2- 1 225.0921 -0.58
  238.0513 C14H8NO3- 1 238.051 1.39
  238.0872 C15H12NO2- 1 238.0874 -0.44
  239.0951 C15H13NO2- 1 239.0952 -0.18
  240.1029 C15H14NO2- 1 240.103 -0.3
  250.1238 C17H16NO- 2 250.1237 0.43
  252.0664 C15H10NO3- 1 252.0666 -0.88
  252.1025 C16H14NO2- 1 252.103 -1.83
  256.0741 C15H12O4- 2 256.0741 -0.21
  266.1192 C17H16NO2- 1 266.1187 1.89
  268.1342 C17H18NO2- 1 268.1343 -0.38
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  120.0454 129541.7 22
  121.0294 328611.2 56
  134.0613 9519.8 1
  135.0689 257303.2 44
  136.0768 36178.7 6
  164.108 868889.3 148
  169.0659 45957.8 7
  183.0122 9162.7 1
  184.0152 6419 1
  184.0529 13326.5 2
  195.0454 6359.9 1
  196.0765 25158.2 4
  197.061 24667.2 4
  197.0972 6908.8 1
  210.0562 31641 5
  211.0633 16194.6 2
  212.0721 25906.9 4
  221.0846 11648 1
  222.0558 11049.3 1
  223.065 8432 1
  223.0763 52372.5 8
  224.0716 5831503.5 999
  225.0796 8639 1
  225.092 13306.6 2
  238.0513 45617.9 7
  238.0872 301847.7 51
  239.0951 507573.8 86
  240.1029 444810.1 76
  250.1238 53002.3 9
  252.0664 5916.6 1
  252.1025 8322.9 1
  256.0741 16782.1 2
  266.1192 8188.1 1
  268.1342 2903779.2 497
//