ACCESSION: MSBNK-MSSJ-MSJ02271
RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-052f-9800000000-5e4337c4b5ec54e731c1
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.039 150 [C3H6-H]+ 41.038578 0(10.29) C=CC True
  43.0544 942 [C3H8-H]+ 43.054226 0(4.05) CCC True
  46.9954 58 [CH4S-H]+ 46.994999 0(8.54) SC True
  58.0656 33 [C3H9N-H]+ 58.065124 0(8.19) NC(C)C True
  82.9451 71 [C4H9NO-4H]+ 83.036564 0.091(1102.71) O=CNC(C)C False
  86.0606 565 [C4H9NO-H]+ 86.060039 0.001(6.52) O=CNC(C)C True
  106.9724 351 [C3H5ClS-H]+ 106.971676 0.001(6.77) ClC=CCS True
  108.9612 999 [C3H4Cl2-H]+ 108.960636 0.001(5.18) ClC=C(Cl)C True
  118.0328 48 [C4H9NOS-H]+ 118.032108 0.001(5.86) O=C(S)NC(C)C True
  128.1081 37 [C7H15NO-H]+ 128.106983 0.001(8.72) O=CN(C(C)C)C(C)C True
  142.9489 437 [C3H4Cl2S+H]+ 142.948347 0.001(3.87) ClC=C(Cl)CS True
  153.0059 67 [C7H13NOS-6H]+ 153.024279 0.018(120.12) O=C(SCC=C)NC(C)C False
  160.0799 44 [C7H15NOS-H]+ 160.079059 0.001(5.25) O=C(S)N(C(C)C)C(C)C True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  33.0337 4.6318 46
  41.039 15.0323 150
  43.0544 94.2978 942
  44.0137 5.2959 53
  46.9954 5.8372 58
  58.0656 3.3021 33
  80.9566 7.6955 77
  82.9451 7.0971 71
  86.0606 56.5779 565
  106.9724 35.1836 351
  108.9612 100 999
  118.0328 4.8318 48
  128.1081 3.7001 37
  142.9489 43.7624 437
  153.0059 6.6768 67
  160.0799 4.3766 44
//