ACCESSION: MSBNK-MSSJ-MSJ02863
RECORD_TITLE: Fenamidone; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00ke-4920000000-a8de6c8a0beaefc5062d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  46.9963 552 [CH4S-H]- 46.996096 0(4.35) SC True
  92.0501 508 [C6H7N-H]- 92.05057 0(5.1) NC=1C=CC=CC1 True
  143.0623 494 [C9H12N2-5H]- 143.061475 0.001(5.76) N(=CN)C(C=1C=CC=CC1)C True
  145.0774 227 [C9H12N2-3H]- 145.077125 0(1.89) N(=CN)C(C=1C=CC=CC1)C True
  219.0599 214 [C11H12N2OS-H]- 219.059755 0(0.66) O=C1NC(=NC1(C=2C=CC=CC2)C)SC True
  248.0832 463 [C15H13N3O-3H]- 248.082939 0(1.05) O=C1N(C=NC1C=2C=CC=CC2)NC=3C=CC=CC3 True
  280.0548 185 [C15H13N3OS-3H]- 280.055015 0(0.77) O=C1N(NC=2C=CC=CC2)C(S)=NC1C=3C=CC=CC3 True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.999 0.1 130
  46.9963 0.6 552
  92.0501 0.6 508
  102.0353 0.4 392
  113.0046 0.1 83
  117.0462 1.1 999
  128.029 0.4 388
  143.0623 0.6 494
  145.0774 0.3 227
  219.0599 0.2 214
  248.0832 0.5 463
  280.0548 0.2 185
//