ACCESSION: MSBNK-MSSJ-MSJ02747
RECORD_TITLE: Aldicarb; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 10V
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$NAME: Aldicarb
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₇H₁₄N₂O₂S
CH$EXACT_MASS: 190.077599
CH$SMILES: CC(C)(C=NOC(=O)NC)SC
CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)
CH$LINK: CAS 116-06-3
CH$LINK: CHEMSPIDER 2002
CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2086

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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 12.7 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$FOCUSED_ION: PRECURSOR_M/Z 191.084876
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014r-8900000000-fca0422ec9a562b937af
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  70.0647 163 [C4H9N-H]+ 70.065128 0(6.11) N=CC(C)C True
  89.0421 768 [C4H10S-H]+ 89.04195 0(1.69) S(C)C(C)C True
  116.0528 999 [C5H11NS-H]+ 116.052845 0(0.38) N=CC(SC)(C)C True
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  70.0647 0.5 163
  89.0421 2.2 768
  116.0528 2.9 999
//