ACCESSION: MSBNK-MSSJ-MSJ02853
RECORD_TITLE: Fenamidone; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-03dr-0193000000-4a224c4ceb8804317e9e
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  92.0495 104 [C6H7N-H]+ 92.049472 0(0.3) NC=1C=CC=CC1 True
  103.0542 97 [C8H10-3H]+ 103.054223 0(0.23) C=1C=CC(=CC1)CC True
  120.0808 52 [C8H9N+H]+ 120.080778 0(0.18) N(=C)CC=1C=CC=CC1 True
  131.0493 109 [C9H10O-3H]+ 131.049142 0(1.2) O=CC(C=1C=CC=CC1)C True
  165.0481 232 [C8H12N2S-3H]+ 165.048089 0(0.06) S(C)CNNC=1C=CC=CC1 True
  236.1179 854 [C15H17N3-3H]+ 236.118219 0(1.35) N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C True
  239.1179 465 [C15H16N2O-H]+ 239.117893 0(0.03) O=C(NNC=1C=CC=CC1)C(C=2C=CC=CC2)C True
  264.1128 902 [C16H15N3O-H]+ 264.113147 0(1.32) O=C1N(C=NC1(C=2C=CC=CC2)C)NC=3C=CC=CC3 True
  312.1204 999 [C17H17N3OS+H]+ 312.116499 0.004(12.5) 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.
  92.0495 56.1 104
  103.0542 52.5 97
  120.0808 28.2 52
  131.0493 58.8 109
  165.0481 125.4 232
  211.1231 64.7 120
  222.0917 44.3 82
  236.1179 461.0 854
  239.1179 250.9 465
  264.1128 486.9 902
  267.0953 71.4 132
  295.0904 64.8 120
  312.1204 539.4 999
//