ACCESSION: MSBNK-MSSJ-MSJ02274
RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-000x-9100000000-7f5cbb736517a6801d70
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0235 175 [C3H6-3H]+ 39.022928 0.001(14.67) C=CC True
  41.0389 669 [C3H6-H]+ 41.038578 0(7.85) C=CC True
  43.0545 712 [C3H8-H]+ 43.054226 0(6.37) CCC True
  44.9798 301 [C3H8+H]+ 45.069876 0.09(2002.58) CCC True
  46.995 210 [CH4S-H]+ 46.994999 0(0.03) SC True
  48.9847 280 [CH4S+H]+ 49.010649 0.026(529.73) SC True
  58.0652 207 [C3H9N-H]+ 58.065124 0(1.31) NC(C)C True
  63.0002 105 [C2H3Cl+H]+ 62.999605 0.001(9.44) ClC=C True
  72.9848 545 [C3H5Cl-3H]+ 72.983957 0.001(11.56) ClC=CC True
  82.9459 999 [C4H9NO-4H]+ 83.036564 0.091(1093.05) O=CNC(C)C False
  108.9607 916 [C3H4Cl2-H]+ 108.960636 0(0.59) ClC=C(Cl)C True
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  33.0337 8.8162 88
  39.0235 17.5217 175
  41.0389 66.9708 669
  43.0545 71.2986 712
  44.0136 22.3009 223
  44.9798 30.1769 301
  46.995 21.031 210
  48.9847 28.0357 280
  58.0652 20.7054 207
  63.0002 10.5518 105
  72.9848 54.5897 545
  78.9409 10.903 109
  80.9569 22.8844 229
  82.9459 100 999
  108.9607 91.6942 916
//