ACCESSION: MSBNK-MSSJ-MSJ02854
RECORD_TITLE: Fenamidone; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 312.11651
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01pc-2491000000-42da5e6b8f2e07a488f5
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  92.0493 692 [C6H7N-H]+ 92.049472 0(1.87) NC=1C=CC=CC1 True
  103.0542 325 [C8H10-3H]+ 103.054223 0(0.23) C=1C=CC(=CC1)CC True
  120.0808 131 [C8H9N+H]+ 120.080778 0(0.18) N(=C)CC=1C=CC=CC1 True
  131.0492 97 [C9H10O-3H]+ 131.049142 0(0.44) O=CC(C=1C=CC=CC1)C True
  134.0714 60 [C7H9N3-H]+ 134.071277 0(0.92) N=CNNC=1C=CC=CC1 True
  161.0712 84 [C9H8N2O+H]+ 161.070936 0(1.64) O=C1NC=NC1C=2C=CC=CC2 True
  165.0482 369 [C8H12N2S-3H]+ 165.048089 0(0.67) S(C)CNNC=1C=CC=CC1 True
  236.1179 999 [C15H17N3-3H]+ 236.118219 0(1.35) N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C True
  239.118 259 [C15H16N2O-H]+ 239.117893 0(0.45) O=C(NNC=1C=CC=CC1)C(C=2C=CC=CC2)C True
  264.1133 385 [C16H15N3O-H]+ 264.113147 0(0.58) O=C1N(C=NC1(C=2C=CC=CC2)C)NC=3C=CC=CC3 True
  312.1168 322 [C17H17N3OS+H]+ 312.116499 0(0.96) O=C1N(NC=2C=CC=CC2)C(=NC1(C=3C=CC=CC3)C)SC True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  92.0493 327.3 692
  103.0542 153.7 325
  120.0808 62.0 131
  131.0492 45.9 97
  134.0714 28.3 60
  161.0712 39.7 84
  165.0482 174.8 369
  211.1232 106.5 225
  222.0919 65.7 139
  236.1179 472.8 999
  239.118 122.7 259
  264.1133 182.3 385
  267.0955 91.5 193
  312.1168 152.4 322
//