ACCESSION: MSBNK-EPA-ENTACT_AGILENT001608
RECORD_TITLE: SAR102608; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SAR102608
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₁₆FN₅O
CH$EXACT_MASS: 361.1338883697
CH$SMILES: CC1N=C(N=CC=1C(=O)NN1C=C(C)C2=CC(F)=CC=C12)C1=CC=CC=N1
CH$IUPAC: InChI=1S/C20H16FN5O/c1-12-11-26(18-7-6-14(21)9-15(12)18)25-20(27)16-10-23-19(24-13(16)2)17-5-3-4-8-22-17/h3-11H,1-2H3,(H,25,27)
CH$LINK: CAS 1068967-96-3
CH$LINK: INCHIKEY YNVKAENVJKEMOU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:25099474

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$FOCUSED_ION: PRECURSOR_M/Z 362.1411648214
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-1900000000-5c7765c826b955381120
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  53.002191 2.061313 20
  66.033826 3.349934 33
  67.041651 2.095557 20
  78.033826 3.174475 31
  79.041451 17.752138 177
  82.05255 2.377121 23
  94.02854 6.208035 62
  105.044725 26.229414 262
  119.060375 1.354792 13
  143.060175 2.560674 25
  144.068 1.056755 10
  145.063449 1.978362 19
  145.075825 1.245518 12
  148.055704 3.588167 35
  149.063529 1.425136 14
  155.060175 2.249855 22
  157.063449 30.14952 301
  158.071274 2.086356 20
  159.079099 1.393897 13
  170.071274 18.8991 188
  171.079099 100 999
  171.129203 3.946612 39
  171.147847 2.1098 21
  172.086924 1.193053 11
  185.082173 10.300488 102
  186.089998 17.754035 177
  197.082173 22.07157 220
  198.066188 5.492302 54
  213.077087 8.156508 81
//