ACCESSION: MSBNK-EPA-ENTACT_AGILENT001049
RECORD_TITLE: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid
CH$NAME: DTXSID4027604
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₉NO₄
CH$EXACT_MASS: 313.1314081027
CH$SMILES: CCN(CC)C1=CC(O)=C(C=C1)C(=O)C1C=CC=CC=1C(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$LINK: INCHIKEY FQNKTJPBXAZUGC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:79878

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 314.1386845544
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00r5-1950000000-b2e13dd9c948bd68107d
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  39.022927 1.148829 11
  42.033826 1.256939 12
  44.049476 2.053131 20
  58.065126 2.332024 23
  65.038577 16.609876 165
  72.080776 3.235322 32
  77.038577 2.01368 20
  91.054227 1.192334 11
  92.049476 2.125056 21
  93.033491 22.964462 229
  93.069877 1.219333 12
  95.049141 1.15682 11
  105.033491 3.49191 34
  109.052215 5.278224 52
  110.06004 6.413382 64
  120.080776 2.166571 21
  121.028406 32.924203 328
  122.06004 18.809619 187
  133.028406 1.941914 19
  136.07569 7.546848 75
  137.083515 7.715261 77
  138.09134 16.397254 163
  139.054227 1.904544 19
  141.069877 2.079442 20
  149.02332 99.999998 999
  149.068259 2.20557 22
  149.083515 1.380242 13
  150.09134 1.353108 13
  152.062052 1.582497 15
  153.069877 1.554825 15
  157.064791 1.233049 12
  164.070605 10.901428 108
  164.10699 6.58602 65
  165.069877 1.199573 11
  166.122641 18.924173 189
  167.049141 1.099768 10
  167.085527 1.037157 10
  169.064791 1.214847 12
  180.080776 1.211177 12
  181.064791 2.378812 23
  184.051881 1.659383 16
  194.06004 1.217152 12
  194.096426 1.302694 13
  195.044056 1.468284 14
  195.080441 1.467096 14
  195.104251 1.105628 11
  196.051881 4.423426 44
  196.07569 3.788093 37
  197.059706 7.188196 71
  198.067531 2.394934 23
  208.07569 5.673453 56
  209.059706 1.291921 12
  210.054955 1.292579 12
  210.09134 1.545223 15
  211.06278 3.278873 32
  212.070605 2.495792 24
  220.07569 1.188351 11
  222.054955 1.456106 14
  222.09134 2.077965 20
  223.038971 3.391608 33
  223.054227 1.018488 10
  223.075356 1.038213 10
  224.070605 17.856056 178
  224.10431 2.261888 22
  225.054621 3.824956 38
  225.07843 1.671183 16
  226.04987 1.153126 11
  226.086255 1.866272 18
  232.07569 1.507325 15
  233.080835 1.07783 10
  234.054955 1.694457 16
  235.06278 1.979899 19
  238.04987 1.908454 19
  238.086255 2.55486 25
  239.057695 2.08323 20
  239.09408 3.736494 37
  240.06552 2.96946 29
  240.101905 41.518997 414
  248.070605 1.220508 12
  249.07843 1.190406 11
  250.086255 4.491554 44
  252.06552 29.078933 290
  266.08117 22.806497 227
  267.088995 2.58319 25
  268.09682 2.545364 25
  270.076084 3.727971 37
//