ACCESSION: MSBNK-EPA-ENTACT_AGILENT000036
RECORD_TITLE: C.I. Disperse Red 60; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Disperse Red 60
CH$NAME: DTXSID2025210
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₁₃NO₄
CH$EXACT_MASS: 331.0844579113
CH$SMILES: NC1=C2C(=C(O)C=C1OC1C=CC=CC=1)C(=O)C1C=CC=CC=1C2=O
CH$IUPAC: InChI=1S/C20H13NO4/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2
CH$LINK: CAS 17418-58-5
CH$LINK: INCHIKEY MHXFWEJMQVIWDH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:28531

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$FOCUSED_ION: PRECURSOR_M/Z 332.091734363
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-002r-1390000000-f1766c642ada408a890a
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  43.054227 3.676258 36
  51.022927 2.061933 20
  57.069877 2.467201 24
  65.038577 3.875221 38
  67.054227 1.008259 10
  77.038577 12.80539 127
  92.049476 10.528354 105
  93.057301 13.203277 131
  103.054227 1.737548 17
  105.033491 16.869448 168
  115.054227 5.693074 56
  127.054227 8.668803 86
  128.062052 2.63956 26
  131.049141 1.952336 19
  139.054227 2.870617 28
  142.065126 3.06275 30
  143.049141 4.151647 41
  143.072951 1.353616 13
  144.056966 1.173403 11
  152.049476 1.924089 19
  154.041316 1.245885 12
  154.065126 12.355433 123
  155.049141 5.531906 55
  155.070271 2.512166 25
  156.04439 8.455753 84
  157.028406 1.635763 16
  159.044056 3.865106 38
  164.049476 4.297193 42
  170.06004 8.151654 81
  171.044056 2.019107 20
  171.065185 1.479024 14
  172.051881 1.377161 13
  180.04439 3.178433 31
  181.028406 2.900069 28
  181.052215 1.503907 15
  182.036231 1.78394 17
  182.06004 16.784684 167
  183.044056 9.330189 93
  183.067865 5.10789 51
  184.039305 5.663966 56
  185.04713 3.379707 33
  189.069877 1.051477 10
  192.04439 3.480507 34
  194.06004 1.01621 10
  198.054955 16.486826 164
  199.038971 7.20105 71
  199.06278 4.236271 42
  202.077702 2.671734 26
  203.085527 2.69357 26
  208.039305 1.088212 10
  209.02332 1.983007 19
  209.04713 1.253028 12
  210.031145 3.569338 35
  210.054955 12.427386 124
  211.038971 2.401881 23
  211.06278 24.367509 243
  212.034219 1.117058 11
  213.069877 1.181552 11
  216.080776 2.355588 23
  217.064791 1.02106 10
  220.039305 2.381943 23
  226.04987 82.754769 826
  227.057695 34.983739 349
  228.080776 1.975833 19
  229.088601 1.030303 10
  230.096426 8.580857 85
  231.080441 4.131899 41
  238.02606 1.047298 10
  238.04987 45.505482 454
  239.057695 100.000002 999
  240.080776 6.095067 60
  241.088601 1.820948 18
  244.07569 9.937967 99
  254.044784 8.805285 87
  255.052609 37.434562 373
  257.083515 2.999125 29
  258.09134 6.986591 69
  259.075356 1.123759 11
  262.086255 2.025246 20
  268.07569 5.768343 57
  272.070605 2.699153 26
  285.07843 2.403177 24
  286.086255 5.948808 59
  287.070271 1.753541 17
  296.070605 2.053971 20
  304.09682 8.593073 85
  314.08117 32.735654 327
  331.083909 1.048436 10
  332.091734 5.877125 58
//