ACCESSION: MSBNK-EPA-ENTACT_AGILENT001023
RECORD_TITLE: C.I. Disperse Blue 27; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Disperse Blue 27
CH$NAME: DTXSID3025209
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₁₆N₂O₇
CH$EXACT_MASS: 420.0957508813
CH$SMILES: [O-][N+](=O)C1C=CC(O)=C2C=1C(=O)C1=C(C2=O)C(O)=CC=C1NC1C=CC(CCO)=CC=1
CH$IUPAC: InChI=1S/C22H16N2O7/c25-10-9-11-1-3-12(4-2-11)23-13-5-7-15(26)19-17(13)21(28)18-14(24(30)31)6-8-16(27)20(18)22(19)29/h1-8,23,25-27H,9-10H2
CH$LINK: CAS 15791-78-3
CH$LINK: INCHIKEY VOCYGZAHYQXJOF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5360487

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$FOCUSED_ION: PRECURSOR_M/Z 421.103027333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-1559000000-2d0d49dc92b13b2be51d
PK$NUM_PEAK: 257
PK$PEAK: m/z int. rel.int.
  41.038577 1.47269 14
  43.017841 1.580891 15
  43.054227 1.301616 13
  51.022927 2.297817 22
  55.017841 2.804419 28
  57.069877 15.476213 154
  58.077702 3.080853 30
  65.038577 1.220195 12
  73.028406 1.04949 10
  77.038577 2.580497 25
  78.033826 14.549351 145
  79.017841 1.676905 16
  79.054227 2.730128 27
  80.01309 3.337594 33
  82.02874 1.628434 16
  90.046402 1.215233 12
  91.054227 23.340744 233
  92.062052 6.925326 69
  95.012756 1.824933 18
  103.054227 3.458585 34
  104.062052 2.348559 23
  106.02874 37.484354 374
  106.065126 15.530374 155
  107.036565 1.571476 15
  107.049141 1.741549 17
  108.04439 1.377164 13
  115.054227 1.086137 10
  116.049476 4.850075 48
  117.057301 8.337353 83
  118.065126 9.668872 96
  119.072951 3.345701 33
  121.028406 3.92018 39
  122.023655 4.607911 46
  127.111742 1.403131 14
  129.069877 2.35662 23
  130.065126 3.556469 35
  132.04439 4.50098 44
  134.023655 14.131239 141
  136.039305 2.251134 22
  140.049476 1.386204 13
  141.069877 1.872581 18
  142.065126 1.507682 15
  143.085527 1.315225 13
  143.106656 1.496295 14
  144.04439 1.298214 12
  146.06004 4.184989 41
  148.039305 2.020143 20
  152.062052 1.356565 13
  153.054621 1.278462 12
  153.069877 3.48352 34
  154.065126 2.682137 26
  155.072951 2.090542 20
  156.04439 2.131331 21
  156.080776 24.784739 247
  160.039305 1.149178 11
  162.015889 2.784783 27
  162.054955 1.540506 15
  166.065126 3.183655 31
  167.072951 4.580509 45
  168.080776 7.896035 78
  169.088601 1.714176 17
  170.06004 3.362715 33
  170.093746 2.140497 21
  172.039305 3.062194 30
  174.054955 3.542369 35
  174.08866 1.672094 16
  178.013484 1.439855 14
  178.065126 3.458584 34
  179.072951 1.513084 15
  180.04439 1.039997 10
  180.080776 11.443412 114
  181.064791 3.96528 39
  181.085921 2.934374 29
  182.06004 3.65122 36
  183.067865 2.419135 24
  184.07569 11.625291 116
  186.027123 1.061864 10
  188.034219 3.43448 34
  188.070605 1.590267 15
  191.072951 1.32419 13
  192.080776 2.924894 29
  194.06004 1.441934 14
  195.067865 3.683401 36
  196.07569 16.578935 165
  197.055683 1.034408 10
  197.083515 1.52014 15
  198.054955 1.530161 15
  198.09134 12.363945 123
  199.038971 1.228095 12
  199.06278 10.227355 102
  200.0369 4.661689 46
  201.042045 1.736659 17
  202.04987 2.014118 20
  206.05736 2.940598 29
  207.065185 2.138903 21
  208.07569 9.630571 96
  209.04713 1.084607 10
  209.083515 5.574665 55
  210.09134 3.625603 36
  211.0601 2.612977 26
  212.034219 2.391387 23
  212.049476 1.049433 10
  212.067925 3.397709 33
  213.042045 2.397662 23
  213.07843 7.992446 79
  214.016164 1.753757 17
  214.086255 2.720262 27
  218.06004 1.271557 12
  220.07569 1.248138 12
  222.052275 1.587277 15
  223.06278 1.843025 18
  224.070605 32.017891 319
  225.07843 7.674583 76
  226.04987 1.432646 14
  226.086255 38.988429 389
  227.045119 2.641602 26
  227.09408 2.905075 29
  228.029134 4.253632 42
  228.050263 2.194878 21
  228.080776 1.332885 13
  229.036959 2.043885 20
  230.044784 5.395587 53
  230.096426 1.682434 16
  232.0995 1.105257 11
  234.052275 2.333887 23
  236.070605 4.78334 47
  238.086255 3.357106 33
  240.037687 2.694381 26
  240.06552 1.24308 12
  242.044784 1.656499 16
  242.08117 2.418673 24
  244.07301 1.33923 13
  244.09682 17.116086 170
  245.107325 2.254515 22
  250.04987 1.923879 19
  251.055015 3.543779 35
  252.06552 35.112493 350
  254.044784 2.083156 20
  254.07849 1.996601 19
  254.096426 2.078729 20
  255.040033 5.555079 55
  255.091675 2.4401 24
  256.024049 2.08533 20
  256.045178 1.29252 12
  256.07301 1.585821 15
  256.105373 2.646627 26
  258.08866 2.22358 22
  260.067925 1.767414 17
  260.094414 1.721579 17
  261.07575 1.471763 14
  261.102239 1.765057 17
  263.057695 1.881863 18
  264.06284 7.392471 73
  265.045512 2.389622 23
  266.042104 3.053532 30
  266.08117 1.215557 12
  266.096426 1.048118 10
  270.084638 4.730014 47
  271.086589 1.62929 16
  272.10431 1.833291 18
  273.102239 3.13276 31
  274.077702 1.092475 10
  275.057695 1.059067 10
  276.095202 1.12558 11
  278.07849 1.685759 16
  279.049929 1.56441 15
  280.057754 2.619672 26
  280.07569 2.501192 24
  281.083515 1.5107 15
  282.084638 2.351172 23
  283.096485 5.0736 50
  284.070605 1.48038 14
  284.100288 3.331606 33
  285.102239 4.531353 45
  286.083575 3.748431 37
  287.081504 1.261696 12
  288.0682 2.126374 21
  288.089329 1.614894 16
  289.103027 1.356042 13
  290.07849 1.341986 13
  290.104979 1.380157 13
  292.063114 1.745325 17
  294.09134 2.333854 23
  295.086589 1.634852 16
  296.070605 2.625849 26
  296.094414 1.301649 13
  298.083575 5.094358 50
  299.087377 3.357743 33
  300.06552 2.763755 27
  300.099225 8.585923 85
  301.070665 2.090757 20
  301.097154 4.614735 46
  302.07849 2.150795 21
  303.112804 3.266364 32
  304.057754 1.520805 15
  304.09414 1.17405 11
  305.068259 1.334185 13
  306.076084 1.003044 10
  308.070605 1.628578 16
  309.07575 2.581676 25
  310.086255 7.649806 76
  311.055015 1.156572 11
  311.087377 6.864731 68
  312.06552 12.994695 129
  312.099225 11.513764 115
  313.070665 8.05334 80
  313.097154 5.727787 57
  314.08117 14.828889 148
  315.076419 3.93147 39
  316.084244 3.586003 35
  317.092069 2.690776 26
  322.086255 2.262487 22
  323.081504 2.847782 28
  325.073345 8.082215 80
  326.07849 8.613955 86
  327.076419 6.665146 66
  328.060434 5.504202 54
  328.09414 28.716377 286
  329.065579 1.606464 16
  329.092069 12.632074 126
  330.073404 5.376366 53
  330.097214 2.96075 29
  331.081229 6.482905 64
  331.105039 3.004881 30
  332.089054 3.068776 30
  337.070665 1.691529 16
  338.08117 16.183557 161
  339.076419 16.895637 168
  340.057754 1.866819 18
  340.09414 20.079983 200
  341.068259 2.993014 29
  341.089389 6.094433 60
  342.076084 20.155255 201
  343.083909 15.293072 152
  344.091734 30.706182 306
  345.086983 5.488212 54
  346.092128 1.304508 13
  350.065914 1.184633 11
  351.076419 4.283745 42
  354.076084 10.913909 109
  355.081229 5.170113 51
  356.091734 51.411062 513
  357.099559 100 999
  358.094808 3.725601 37
  359.099953 1.86234 18
  360.086649 2.876258 28
  367.068653 3.348792 33
  368.076478 4.434446 44
  369.086983 2.985157 29
  372.086649 2.272195 22
  373.094474 12.111673 120
  374.102299 2.099129 20
  386.089723 1.563957 15
  387.061163 1.241253 12
  387.097548 2.074182 20
  390.073404 1.345936 13
  403.092463 3.389181 33
//