ACCESSION: MSBNK-MSSJ-MSJ02848
RECORD_TITLE: Cumyruron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$NAME: Cumyruron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₉ClN₂O
CH$EXACT_MASS: 302.118591
CH$SMILES: CC(C)(C1=CC=CC=C1)NC(=O)NCC2=CC=CC=C2Cl
CH$IUPAC: InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21)
CH$LINK: CAS 99485-76-4
CH$LINK: CHEMSPIDER 9883971
CH$LINK: INCHIKEY VYNOULHXXDFBLU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11709249

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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 14.8 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$FOCUSED_ION: PRECURSOR_M/Z 303.125868
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004l-9700000000-e3664fab13328551a176
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0383 33 [C3H8-3H]+ 41.038575 0(6.71) CCC True
  79.054 25 [C6H6+H]+ 79.054228 0(2.88) C=1C=CC=CC1 True
  89.0384 234 [C7H8-3H]+ 89.038575 0(1.97) C=1C=CC(=CC1)C True
  91.0539 732 [C7H8-H]+ 91.054226 0(3.58) C=1C=CC(=CC1)C True
  119.0853 55 [C9H12-H]+ 119.085529 0(1.92) C=1C=CC(=CC1)C(C)C True
  125.0149 999 [C7H7Cl-H]+ 125.015255 0(2.84) ClC=1C=CC=CC1C True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  30.0335 3.5 9
  39.0227 7.7 20
  41.0383 12.6 33
  65.0384 10.8 28
  79.054 9.7 25
  89.0384 89.6 234
  90.0461 26.8 70
  91.0539 280.3 732
  98.9995 45.9 120
  119.0853 20.9 55
  125.0149 382.4 999
//