ACCESSION: MSBNK-EPA-ENTACT_AGILENT001593
RECORD_TITLE: PharmaGSID_48511; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48511
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₅F₂N₇O₃
CH$EXACT_MASS: 543.2769444352
CH$SMILES: CN1CCC(CC1)NC(=O)C1C=CC(NC2=NC3=C(C=N2)N(C)C(=O)C(F)(F)CN3C2CCCC2)=C(C=1)OC
CH$IUPAC: InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)
CH$LINK: CAS 1062243-51-9
CH$LINK: INCHIKEY DJNZZLZKAXGMMC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:25015677

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

MS$FOCUSED_ION: PRECURSOR_M/Z 542.2696679835
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00fu-0056790000-ca4ec0f190a4040e0cc7
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  41.998537 14.398247 143
  106.010994 2.233826 22
  106.028495 4.614268 46
  107.037463 1.150127 11
  109.078265 3.496312 34
  124.00764 2.41136 24
  132.034054 4.26133 42
  133.040736 2.648798 26
  139.032457 4.616332 46
  147.056386 3.20405 32
  191.037263 1.443281 14
  212.050173 1.710203 17
  213.048107 1.929588 19
  214.08601 2.591821 25
  216.103002 2.293817 22
  217.096909 3.476469 34
  229.109485 2.939931 29
  238.073433 1.686214 16
  239.092492 1.71222 17
  241.096909 1.293499 12
  242.061137 6.681631 66
  247.132625 10.132399 101
  254.104734 3.251085 32
  255.073928 2.836034 28
  257.061746 1.449209 14
  257.084613 9.545897 95
  258.123458 4.408716 44
  260.106545 2.224149 22
  270.097403 6.374482 63
  272.069017 1.001713 10
  272.127675 28.996037 289
  273.1355 43.034392 429
  274.138599 2.061826 20
  280.114116 21.838446 218
  281.074322 2.147133 21
  281.110708 1.306324 13
  282.093381 1.039999 10
  285.079527 1.77254 17
  287.151349 4.654447 46
  290.118652 1.468031 14
  296.140251 1.955089 19
  298.075919 1.196217 11
  298.130948 2.047129 20
  301.074242 1.076501 10
  305.139442 1.066416 10
  314.105876 1.732173 17
  322.128704 1.926465 19
  324.144354 2.879785 28
  325.152179 1.793575 17
  334.109819 1.09474 10
  346.116327 3.35896 33
  348.151964 1.396676 13
  350.141119 2.006827 20
  351.156595 1.797704 17
  352.165323 1.141838 11
  353.129551 1.99284 19
  362.153495 2.649941 26
  365.153361 7.146445 71
  365.209533 5.445793 54
  366.136034 1.469244 14
  366.163671 3.171581 31
  367.145201 9.158962 91
  374.17258 1.371726 13
  378.168397 20.439764 204
  379.171297 1.031052 10
  380.146759 1.809201 18
  380.183144 13.986219 139
  381.149618 7.160189 71
  381.183318 2.001222 19
  382.157243 29.770553 297
  383.161681 2.095594 20
  387.15123 13.94714 139
  388.160398 1.298641 12
  390.168397 1.174309 11
  392.184047 1.968861 19
  393.146933 1.621092 16
  394.162409 5.708289 57
  395.170234 44.372579 443
  396.172694 3.184608 31
  397.178233 10.067069 100
  401.165737 2.773263 27
  402.174705 9.177615 91
  405.202203 1.150383 11
  408.159174 1.063882 10
  409.178233 2.107221 21
  410.142262 2.862307 28
  410.194611 40.229051 401
  411.155253 2.13143 21
  411.193883 4.307465 43
  412.175654 2.616707 26
  415.188798 1.222672 12
  418.184876 1.202967 12
  419.171136 2.323877 23
  421.178233 1.88411 18
  422.181133 3.031297 30
  423.15143 1.196478 11
  423.202436 1.49328 14
  425.17429 9.076207 90
  428.169226 1.005242 10
  429.20579 5.768499 57
  430.173642 1.698772 16
  430.210028 7.85191 78
  431.208864 1.315332 13
  432.215347 1.37897 13
  434.192366 1.052809 10
  434.228752 1.860371 18
  437.17697 1.852932 18
  438.168397 3.234334 32
  438.193549 2.337369 23
  439.176222 1.6836 16
  442.181053 3.027381 30
  442.231157 1.298473 12
  444.176716 2.423014 24
  444.222998 1.456851 14
  446.194611 1.362688 13
  446.228752 1.018596 10
  449.209533 2.378384 23
  450.217358 2.811562 28
  454.199697 3.866118 38
  457.180519 1.544771 15
  458.173482 7.056297 70
  458.194611 8.424551 84
  459.181307 9.142642 91
  459.202436 10.53712 105
  460.19544 1.587724 15
  462.225911 2.690707 26
  463.226326 1.054222 10
  465.241976 1.289154 12
  466.200839 1.859636 18
  470.23214 3.809638 38
  471.202436 1.145169 11
  472.206674 4.566602 45
  474.205925 5.688245 56
  477.205591 1.353587 13
  479.208665 1.908857 19
  486.222324 12.512023 124
  487.233736 9.16874 91
  490.237225 6.586473 65
  492.21649 1.880495 18
  496.227803 3.23317 32
  506.23214 15.047516 150
  507.239965 24.699709 246
  508.240379 1.9065 19
  510.243453 1.969631 19
  512.222718 5.212093 52
  522.26344 32.423089 323
  523.271265 2.466931 24
  526.238368 3.378995 33
  527.246193 100 999
  528.254018 7.995812 79
  542.269668 98.232855 981
//