ACCESSION: MSBNK-MSSJ-MSJ02275
RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+ Isotopolog ion; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 272.04511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-009l-9580000000-5705009d5fc11ea8444c
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.039 21 [C3H6-H]+ 41.038578 0(10.29) C=CC True
  43.0546 229 [C3H8-H]+ 43.054226 0(8.7) CCC True
  86.0606 999 [C4H9NO-H]+ 86.060039 0.001(6.52) O=CNC(C)C True
  106.9727 34 [C3H5ClS-H]+ 106.971676 0.001(9.58) ClC=CCS True
  108.9692 53 [C3H5ClS-H]+(37Cl) 108.968726 0(4.3) ClC=CCS True
  110.9588 120 [C3H4Cl2-H]+(37Cl) 110.95769 0.001(9.77) ClC=C(Cl)C True
  128.1076 274 [C7H15NO-H]+ 128.106983 0.001(4.82) O=CN(C(C)C)C(C)C True
  144.9462 278 [C3H4Cl2S+H]+(37Cl) 144.945397 0(5.97) ClC=C(Cl)CS True
  272.0462 718 [C10H17Cl2NOS+H]+(37Cl) 272.045128 0.001(3.41) O=C(SCC(Cl)=CCl)N(C(C)C)C(C)C True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.039 2.1087 21
  43.0546 22.956 229
  86.0606 100 999
  106.9727 3.4416 34
  108.9692 5.2663 53
  110.9588 12.0096 120
  128.1076 27.463 274
  144.9462 27.7885 278
  187.9516 3.3355 33
  229.9997 42.5687 425
  272.0462 71.9117 718
//