ACCESSION: MSBNK-MSSJ-MSJ02732
RECORD_TITLE: Diclomezine; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0a4i-0390000000-0d274b1f68aa4d48f4ee
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  80.0131 49 [C4H5NO-3H]+ 80.013093 0(0.08) O=CC=CC=N True
  122.9994 27 [C7H7Cl-3H]+ 122.999605 0(1.66) ClC=1C=CC=CC1C True
  129.07 33 [C10H12-3H]+ 129.069879 0(0.94) C=CCC1=CC=C(C=C1)C True
  140.0262 16 [C7H6ClN+H]+ 140.026152 0(0.35) ClC1=CC=CC(C=N)=C1 True
  158.9758 81 [C7H6Cl2-H]+ 158.976276 0(2.99) ClC1=CC=CC(Cl)=C1C True
  163.0303 47 [C10H11Cl-3H]+ 163.030908 0.001(3.73) ClC1=CC(=CC=C1C)CC=C True
  174.9948 52 [C10H9ClO-5H]+ 174.994521 0(1.59) O=CC=CCC=1C=CC=C(Cl)C1 True
  176.0027 80 [C10H9ClO-4H]+ 176.002346 0(2.01) O=CC=CCC=1C=CC=C(Cl)C1 False
  185.0694 40 [C11H10N2O-H]+ 185.070942 0.002(8.33) O=C1C=CC(=NN1)C=2C=CC(=CC2)C True
  209.988 88 [C10H9Cl2N-3H]+ 209.987176 0.001(3.92) ClC=1C=C(C=C(Cl)C1C)C(=N)C=C True
  219.0314 55 [C11H9ClN2O-H]+ 219.031971 0.001(2.61) O=C1C=CC(=NN1)C=2C=CC(=C(Cl)C2)C True
  255.0081 999 [C11H8Cl2N2O+H]+ 255.00865 0.001(2.16) O=C1C=CC(=NN1)C=2C=C(Cl)C(=C(Cl)C2)C True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  80.0131 0.6 49
  122.9994 0.3 27
  129.07 0.4 33
  140.0262 0.2 16
  141.0339 1.3 103
  158.9758 1.0 81
  163.0303 0.6 47
  174.9948 0.6 52
  176.0027 1.0 80
  185.0694 0.5 40
  192.0449 0.5 44
  209.988 1.1 88
  219.0314 0.7 55
  220.0395 0.8 62
  236.9978 1.0 81
  255.0081 12.1 999
//