ACCESSION: MSBNK-EPA-ENTACT_AGILENT001609
RECORD_TITLE: SAR102608; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-03di-0954000000-f1f34619de1493466bcf
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  79.041451 1.557673 15
  94.02854 1.308063 13
  105.044525 3.447815 34
  148.055704 2.157145 21
  149.063529 2.504845 25
  157.063449 11.35372 113
  165.082253 1.60861 16
  170.071274 4.011067 40
  171.079099 64.144192 640
  171.129203 1.85675 18
  171.147847 1.109077 11
  172.086924 1.742717 17
  185.082173 1.937105 19
  186.089998 49.695519 496
  186.140102 1.252794 12
  197.082173 15.50653 154
  198.066188 52.520264 524
  198.116293 1.47337 14
  213.077087 16.102362 160
  214.084912 99.999998 999
  214.135017 3.885724 38
  215.092737 10.096859 100
  241.076025 2.716791 27
  258.102574 8.212511 82
  319.135351 1.452875 14
  330.091141 1.622434 16
  345.114616 8.828659 88
  347.11769 1.071926 10
  362.141165 94.116618 940
//