ACCESSION: MSBNK-MSSJ-MSJ02734
RECORD_TITLE: Diclomezine; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-05fu-1900000000-16cee3045167d5a0e63e
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  80.013 234 [C4H5NO-3H]+ 80.013093 0(1.17) O=CC=CC=N True
  89.0385 520 [C7H8-3H]+ 89.038575 0(0.85) C=1C=CC(=CC1)C True
  122.9998 999 [C7H7Cl-3H]+ 122.999605 0(1.59) ClC=1C=CC=CC1C True
  127.0542 187 [C10H12-5H]+ 127.054229 0(0.23) C=CCC1=CC=C(C=C1)C True
  128.062 512 [C10H12-4H]+ 128.062054 0(0.42) C=CCC1=CC=C(C=C1)C False
  140.0266 272 [C7H6ClN+H]+ 140.026152 0(3.2) ClC1=CC=CC(C=N)=C1 True
  155.0609 211 [C10H12N2-5H]+ 155.060378 0.001(3.37) N(N)=C(C=C)C1=CC=C(C=C1)C True
  158.9769 695 [C7H6Cl2-H]+ 158.976276 0.001(3.92) ClC1=CC=CC(Cl)=C1C True
  163.0311 316 [C10H11Cl-3H]+ 163.030908 0(1.18) ClC1=CC(=CC=C1C)CC=C True
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  80.013 0.3 234
  89.0385 0.8 520
  98.9998 0.3 225
  106.0651 0.7 480
  122.9998 1.4 999
  124.0079 0.4 307
  127.0542 0.3 187
  128.062 0.7 512
  129.0563 0.2 108
  129.0699 0.3 213
  130.0654 0.2 129
  132.9606 0.4 253
  140.0266 0.4 272
  141.0338 1.2 826
  155.0609 0.3 211
  158.9769 1.0 695
  163.0311 0.5 316
//