ACCESSION: MSBNK-MSSJ-MSJ02862
RECORD_TITLE: Fenamidone; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 30 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 310.101956
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0290000000-1f756e414f5d021e375a
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  46.9957 52 [CH4S-H]- 46.996096 0(8.42) SC True
  92.05 37 [C6H7N-H]- 92.05057 0.001(6.19) NC=1C=CC=CC1 True
  143.0617 127 [C9H12N2-5H]- 143.061475 0(1.57) N(=CN)C(C=1C=CC=CC1)C True
  145.0768 95 [C9H12N2-3H]- 145.077125 0(2.24) N(=CN)C(C=1C=CC=CC1)C True
  204.0599 100 [C10H15N3S-5H]- 204.060087 0(0.92) N(=C(SC)NN)C(C=1C=CC=CC1)C True
  219.0599 134 [C11H12N2OS-H]- 219.059755 0(0.66) O=C1NC(=NC1(C=2C=CC=CC2)C)SC True
  248.0833 999 [C15H13N3O-3H]- 248.082939 0(1.46) O=C1N(C=NC1C=2C=CC=CC2)NC=3C=CC=CC3 True
  280.0556 105 [C15H13N3OS-3H]- 280.055015 0.001(2.09) O=C1N(NC=2C=CC=CC2)C(S)=NC1C=3C=CC=CC3 True
  310.1017 55 [C17H17N3OS-H]- 310.101946 0(0.79) O=C1N(NC=2C=CC=CC2)C(=NC1(C=3C=CC=CC3)C)SC True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  46.9957 0.5 52
  92.05 0.4 37
  117.0456 0.8 84
  129.046 1.4 151
  143.0617 1.2 127
  145.0768 0.9 95
  204.0599 0.9 100
  219.0599 1.3 134
  222.0565 2.6 272
  248.0833 9.4 999
  280.0556 1.0 105
  295.0788 1.1 113
  310.1017 0.5 55
//