ACCESSION: MSBNK-MSSJ-MSJ02891
RECORD_TITLE: Carpropamid; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
DATE: 2023.10.22
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 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Carpropamid
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₈Cl₃NO
CH$EXACT_MASS: 333.045397
CH$SMILES: CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)
CH$LINK: CAS 104030-54-8
CH$LINK: CHEMSPIDER 135588
CH$LINK: INCHIKEY RXDMAYSSBPYBFW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:153847

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$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: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$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$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution

MS$FOCUSED_ION: PRECURSOR_M/Z 334.052674
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udr-1900000000-a175279cffcd83303635
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  77.0384 207 [C6H6-H]+ 77.038578 0(2.31) C=1C=CC=CC1 True
  79.0539 71 [C6H12-5H]+ 79.054229 0(4.16) CCC1CC1C True
  103.0536 999 [C8H10-3H]+ 103.054223 0.001(6.05) C=1C=CC(=CC1)CC True
  139.0303 825 [C8H9Cl-H]+ 139.030903 0.001(4.33) ClC1=CC=C(C=C1)CC True
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  77.0384 60.4 207
  79.0539 20.7 71
  103.0536 291.3 999
  104.0615 31.2 107
  139.0303 240.5 825
//