ACCESSION: MSBNK-MSSJ-MSJ02229
RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V
DATE: 2022.03.14
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 22HP8019 to the Mass Spectrometry Society of Japan.

CH$NAME: Phenmedipham
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₆N₂O₄
CH$EXACT_MASS: 300.11101
CH$SMILES: COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
CH$IUPAC: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
CH$LINK: CAS 13684-63-4
CH$LINK: CHEMSPIDER 23134
CH$LINK: INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:24744

AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
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 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 301.11828
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4u-8900000000-2e93d2cedc51e224e1a8
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  93.0344 860 [C7H8+H]+ 93.069876 0.035(381.32) C=1C=CC(=CC1)C True
  108.0452 999 [C7H9N+H]+ 108.080778 0.036(329.29) NC1=CC=CC(=C1)C True
  136.0405 707 [C8H9NO+H]+ 136.075697 0.035(258.72) O=CNC1=CC=CC(=C1)C True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.0391 35.6586 356
  80.0499 18.7959 188
  81.034 19.2097 192
  93.0344 86.0644 860
  108.0452 100 999
  110.0371 5.2193 52
  136.0405 70.7228 707
//