ACCESSION: MSBNK-MSSJ-MSJ02857
RECORD_TITLE: Fenamidone; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50 V
DATE: 2023.10.22
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Fenamidone
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₇N₃OS
CH$EXACT_MASS: 311.109233
CH$SMILES: C[C@@]1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1
CH$LINK: CAS 161326-34-7
CH$LINK: CHEMSPIDER 8578637
CH$LINK: INCHIKEY LMVPQMGRYSRMIW-KRWDZBQOSA-N
CH$LINK: PUBCHEM CID:10403199

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution

MS$FOCUSED_ION: PRECURSOR_M/Z 312.11651
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f6x-9700000000-f04c04f20b04ab01a502
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  77.0384 77 [C6H6-H]+ 77.038578 0(2.31) C=1C=CC=CC1 True
  92.0492 999 [C6H7N-H]+ 92.049472 0(2.96) NC=1C=CC=CC1 True
  103.054 494 [C8H10-3H]+ 103.054223 0(2.17) C=1C=CC(=CC1)CC True
  120.0807 244 [C8H11N-H]+ 120.080776 0(0.63) NC(C=1C=CC=CC1)C True
  134.0711 436 [C7H9N3-H]+ 134.071277 0(1.32) N=CNNC=1C=CC=CC1 True
  150.0246 242 [C7H10N2S-4H]+ 150.024624 0(0.16) SCNNC=1C=CC=CC1 False
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  39.0228 19.4 69
  65.0383 126.2 452
  77.0384 21.6 77
  92.0492 279.1 999
  103.054 138.1 494
  120.0807 68.2 244
  134.0711 121.7 436
  150.0246 67.5 242
//