ACCESSION: MSBNK-MSSJ-MSJ02273
RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0a4l-9300000000-3a8f381649f809fbbf5b
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0233 62 [C3H6-3H]+ 39.022928 0(9.54) C=CC True
  41.039 358 [C3H6-H]+ 41.038578 0(10.29) C=CC True
  43.0544 722 [C3H8-H]+ 43.054226 0(4.05) CCC True
  46.9954 132 [CH4S-H]+ 46.994999 0(8.54) SC True
  48.9845 75 [CH4S+H]+ 49.010649 0.026(533.81) SC True
  58.0658 142 [C3H9N-H]+ 58.065124 0.001(11.64) NC(C)C True
  63.0002 44 [C2H3Cl+H]+ 62.999605 0.001(9.44) ClC=C True
  70.996 98 [C3H6S-3H]+ 70.994996 0.001(14.14) SCC=C True
  72.9849 199 [C3H5Cl-3H]+ 72.983957 0.001(12.93) ClC=CC True
  82.9459 466 [C4H9NO-4H]+ 83.036564 0.091(1093.05) O=CNC(C)C False
  106.972 151 [C3H5ClS-H]+ 106.971676 0(3.03) ClC=CCS True
  108.9612 999 [C3H4Cl2-H]+ 108.960636 0.001(5.18) ClC=C(Cl)C True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  39.0233 6.1598 62
  41.039 35.7862 358
  43.0544 72.238 722
  44.0136 12.1499 121
  44.9799 14.207 142
  46.9954 13.2599 132
  48.9845 7.4698 75
  58.0658 14.25 142
  63.0002 4.3891 44
  70.996 9.8399 98
  72.9849 19.9601 199
  78.9419 5.9439 59
  80.9568 16.2832 163
  82.9459 46.6708 466
  106.972 15.118 151
  108.9612 100 999
//