ACCESSION: MSBNK-MSSJ-MSJ02861
RECORD_TITLE: Fenamidone; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 20V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-03dj-0097000000-3f93fc12c82b68ca9147
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  143.0617 46 [C9H12N2-5H]- 143.061475 0(1.57) N(=CN)C(C=1C=CC=CC1)C True
  145.077 58 [C9H12N2-3H]- 145.077125 0(0.86) N(=CN)C(C=1C=CC=CC1)C True
  204.0603 50 [C10H15N3S-5H]- 204.060087 0(1.05) N(=C(SC)NN)C(C=1C=CC=CC1)C True
  219.0592 38 [C11H12N2OS-H]- 219.059755 0.001(2.54) O=C1NC(=NC1(C=2C=CC=CC2)C)SC True
  248.0824 424 [C15H13N3O-3H]- 248.082939 0.001(2.17) O=C1N(C=NC1C=2C=CC=CC2)NC=3C=CC=CC3 True
  264.1142 104 [C16H15N3O-H]- 264.114245 0(0.17) O=C1N(C=NC1(C=2C=CC=CC2)C)NC=3C=CC=CC3 True
  310.1018 999 [C17H17N3OS-H]- 310.101946 0(0.47) O=C1N(NC=2C=CC=CC2)C(=NC1(C=3C=CC=CC3)C)SC True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  117.0453 0.7 30
  143.0617 1.1 46
  145.077 1.4 58
  204.0603 1.2 50
  219.0592 0.9 38
  222.0561 3.7 148
  248.0824 10.5 424
  264.1142 2.6 104
  266.0453 2.2 90
  295.078 10.0 406
  310.1018 24.7 999
//