ACCESSION: MSBNK-MSSJ-MSJ02270
RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; 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$FOCUSED_ION: PRECURSOR_M/Z 270.04806
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-009l-9580000000-f3f745348c5f8c90b077
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0393 27 [C3H6-H]+ 41.038578 0.001(17.6) C=CC True
  43.0546 227 [C3H8-H]+ 43.054226 0(8.7) CCC True
  86.0604 999 [C4H9NO-H]+ 86.060039 0(4.19) O=CNC(C)C True
  106.9729 69 [C3H5ClS-H]+ 106.971676 0.001(11.45) ClC=CCS True
  108.9617 139 [C3H4Cl2-H]+ 108.960636 0.001(9.77) ClC=C(Cl)C True
  128.1078 273 [C7H15NO-H]+ 128.106983 0.001(6.38) O=CN(C(C)C)C(C)C True
  142.9492 282 [C3H4Cl2S+H]+ 142.948347 0.001(5.97) ClC=C(Cl)CS True
  228.0022 426 [C7H11Cl2NOS+H]+ 228.001112 0.001(4.77) O=C(SCC(Cl)=CCl)NC(C)C True
  270.049 737 [C10H17Cl2NOS+H]+ 270.048078 0.001(3.41) O=C(SCC(Cl)=CCl)N(C(C)C)C(C)C True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.0393 2.7144 27
  43.0546 22.674 227
  86.0604 100 999
  106.9729 6.9548 69
  108.9617 13.9562 139
  128.1078 27.3038 273
  142.9492 28.234 282
  228.0022 42.6641 426
  270.049 73.7401 737
//