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MassBank Record: MSBNK-LCSB-LU030302

2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU030302
RECORD_TITLE: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid; 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 303
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 9172
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9171
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 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 17.555 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 314.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20096718.125
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$SPLASH: splash10-02tj-0944000000-d18ade5c7bafd4fc0289
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.15
  72.0807 C4H10N+ 1 72.0808 -1.42
  110.06 C6H8NO+ 1 110.06 -0.22
  120.0809 C8H10N+ 1 120.0808 1.21
  122.0599 C7H8NO+ 1 122.06 -1
  136.0762 C8H10NO+ 1 136.0757 3.58
  137.0835 C8H11NO+ 1 137.0835 0.24
  138.0914 C8H12NO+ 1 138.0913 0.15
  148.1118 C10H14N+ 1 148.1121 -1.99
  149.0233 C8H5O3+ 1 149.0233 0.14
  163.0389 C9H7O3+ 1 163.039 -0.25
  164.0714 C9H10NO2+ 1 164.0706 4.94
  164.1073 C10H14NO+ 1 164.107 2.1
  166.1226 C10H16NO+ 1 166.1226 -0.01
  167.0337 C8H7O4+ 1 167.0339 -0.86
  181.0494 C9H9O4+ 1 181.0495 -0.64
  223.0993 C15H13NO+ 2 223.0992 0.77
  224.0712 C14H10NO2+ 1 224.0706 2.6
  224.1064 C15H14NO+ 2 224.107 -2.74
  225.0544 C14H9O3+ 2 225.0546 -1.15
  239.094 C15H13NO2+ 1 239.0941 -0.14
  240.0656 C14H10NO3+ 1 240.0655 0.24
  240.1019 C15H14NO2+ 1 240.1019 -0.11
  250.086 C16H12NO2+ 1 250.0863 -0.87
  251.0704 C16H11O3+ 1 251.0703 0.63
  252.0657 C15H10NO3+ 1 252.0655 0.54
  266.0809 C16H12NO3+ 1 266.0812 -0.94
  267.0889 C16H13NO3+ 1 267.089 -0.17
  268.0968 C16H14NO3+ 1 268.0968 -0.09
  270.0756 C15H12NO4+ 1 270.0761 -1.83
  281.1059 C17H15NO3+ 1 281.1046 4.53
  284.0921 C16H14NO4+ 1 284.0917 1.18
  285.0996 C16H15NO4+ 1 285.0996 0.17
  286.1075 C16H16NO4+ 1 286.1074 0.35
  296.1282 C18H18NO3+ 1 296.1281 0.14
  314.1387 C18H20NO4+ 1 314.1387 -0.1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0386 4275.6 1
  72.0807 4282.2 1
  110.06 31914.9 9
  120.0809 6761.9 1
  122.0599 5879.4 1
  136.0762 3554.2 1
  137.0835 44010.1 12
  138.0914 1514406.1 438
  148.1118 5633.8 1
  149.0233 2205467.8 638
  163.0389 35287.6 10
  164.0714 9821.1 2
  164.1073 8596.6 2
  166.1226 3044125.5 881
  167.0337 13929.1 4
  181.0494 49576.9 14
  223.0993 8199 2
  224.0712 8759.3 2
  224.1064 4397.3 1
  225.0544 5180.3 1
  239.094 9045.7 2
  240.0656 22181.5 6
  240.1019 243590.7 70
  250.086 36430.9 10
  251.0704 4272.1 1
  252.0657 11074 3
  266.0809 22512.6 6
  267.0889 142107 41
  268.0968 700138.8 202
  270.0756 15341.9 4
  281.1059 4186.3 1
  284.0921 20045.5 5
  285.0996 447651.4 129
  286.1075 113744.4 32
  296.1282 1364383.4 394
  314.1387 3451048.2 999
//

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