ACCESSION: MSBNK-MSSJ-MSJ02735
RECORD_TITLE: Diclomezine; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Diclomezine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₁H₈Cl₂N₂O
CH$EXACT_MASS: 254.001368
CH$SMILES: CC1=C(C=C(C=C1Cl)C2=NNC(=O)C=C2)Cl
CH$IUPAC: InChI=1S/C11H8Cl2N2O/c1-6-8(12)4-7(5-9(6)13)10-2-3-11(16)15-14-10/h2-5H,1H3,(H,15,16)
CH$LINK: CAS 62865-36-5
CH$LINK: CHEMSPIDER 84266
CH$LINK: INCHIKEY UWQMKVBQKFHLCE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:93341

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$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 31.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 255.008645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05i9-4900000000-9f8f5137a1a271c249b9
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  52.0181 180 [C3H5N-3H]+ 52.018174 0(1.43) N=CC=C True
  89.0383 723 [C7H8-3H]+ 89.038575 0(3.09) C=1C=CC(=CC1)C True
  122.9996 999 [C7H7Cl-3H]+ 122.999605 0(0.04) ClC=1C=CC=CC1C True
  127.0551 266 [C10H12-5H]+ 127.054229 0.001(6.86) C=CCC1=CC=C(C=C1)C True
  128.062 680 [C10H12-4H]+ 128.062054 0(0.42) C=CCC1=CC=C(C=C1)C False
  155.0607 172 [C10H12N2-5H]+ 155.060378 0(2.08) N(N)=C(C=C)C1=CC=C(C=C1)C True
  158.9762 353 [C7H6Cl2-H]+ 158.976276 0(0.48) ClC1=CC=CC(Cl)=C1C True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  52.0181 0.3 180
  72.9838 0.4 271
  80.0122 0.2 139
  89.0383 1.1 723
  98.999 0.4 289
  106.0648 0.6 427
  122.9996 1.5 999
  127.0551 0.4 266
  128.062 1.0 680
  132.9604 0.3 171
  141.0344 0.5 304
  155.0607 0.3 172
  158.9762 0.5 353
//