ACCESSION: MSBNK-MSSJ-MSJ02272
RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 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$NAME: Diallate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₀H₁₇Cl₂NOS
CH$EXACT_MASS: 269.04079
CH$SMILES: CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C
CH$IUPAC: InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3
CH$LINK: CAS 2303-16-4
CH$LINK: CHEMSPIDER 26694
CH$LINK: INCHIKEY SPANOECCGNXGNR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:28700

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 270.04806
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4l-9700000000-39fff419972ebbcc3e90
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0388 197 [C3H6-H]+ 41.038578 0(5.42) C=CC True
  43.0544 743 [C3H8-H]+ 43.054226 0(4.05) CCC True
  46.9954 96 [CH4S-H]+ 46.994999 0(8.54) SC True
  58.066 66 [C3H9N-H]+ 58.065124 0.001(15.08) NC(C)C True
  82.9462 171 [C4H9NO-4H]+ 83.036564 0.09(1089.43) O=CNC(C)C False
  86.0605 69 [C4H9NO-H]+ 86.060039 0(5.35) O=CNC(C)C True
  106.9729 245 [C3H5ClS-H]+ 106.971676 0.001(11.45) ClC=CCS True
  108.961 999 [C3H4Cl2-H]+ 108.960636 0(3.34) ClC=C(Cl)C True
  142.9485 85 [C3H4Cl2S+H]+ 142.948347 0(1.07) ClC=C(Cl)CS True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.0388 19.7091 197
  43.0544 74.3976 743
  44.0132 9.748 97
  44.9798 5.1989 52
  46.9954 9.5842 96
  58.066 6.5897 66
  80.9576 9.954 99
  82.9462 17.1212 171
  86.0605 6.866 69
  106.9729 24.5239 245
  108.961 100 999
  142.9485 8.5229 85
//