ACCESSION: MSBNK-MSSJ-MSJ02230
RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-067l-9300000000-2afdf39073dac370cc53
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  90.0343 144 [C7H8-2H]+ 90.046401 0.012(134.4) C=1C=CC(=CC1)C False
  93.0344 830 [C7H8+H]+ 93.069876 0.035(381.32) C=1C=CC(=CC1)C True
  108.0447 621 [C7H9N+H]+ 108.080778 0.036(333.92) NC1=CC=CC(=C1)C True
  136.0408 231 [C8H9NO+H]+ 136.075697 0.035(256.52) O=CNC1=CC=CC(=C1)C True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  39.0235 0.3856 153
  65.0391 2.5246 999
  65.0503 0.1222 48
  80.0504 0.7075 280
  81.0348 0.6476 256
  81.0423 0.101 40
  90.0343 0.3631 144
  93.0344 2.0973 830
  108.0447 1.5697 621
  109.0525 0.2025 80
  136.0408 0.5832 231
//