ACCESSION: MSBNK-MSSJ-MSJ02888
RECORD_TITLE: Carpropamid; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-000j-0900000000-e0e88df5c5e8849d3cd6
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  103.0541 141 [C8H10-3H]+ 103.054223 0(1.2) C=1C=CC(=CC1)CC True
  124.0757 124 [C7H13NO-3H]+ 124.075693 0(0.06) O=C(N)C1(CC)CC1C True
  139.0305 999 [C8H9Cl-H]+ 139.030903 0(2.9) ClC1=CC=C(C=C1)CC True
  160.0522 401 [C7H12ClNO-H]+ 160.052372 0(1.07) O=C(N)C1(CC)C(Cl)C1C True
  196.0288 973 [C7H11Cl2NO+H]+ 196.029051 0(1.28) O=C(N)C1(CC)C(C)C1(Cl)Cl True
  334.0528 227 [C15H18Cl3NO+H]+ 334.052687 0(0.34) O=C(NC(C1=CC=C(Cl)C=C1)C)C2(CC)C(C)C2(Cl)Cl True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  103.0541 54.9 141
  124.0757 48.4 124
  132.0573 33.0 85
  139.0305 388.8 999
  160.0522 156.1 401
  196.0288 378.5 973
  334.0528 88.4 227
//