ACCESSION: MSBNK-MSSJ-MSJ02749
RECORD_TITLE: Aldicarb; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40 V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-000i-9000000000-3e9857da6941e9da0d1a
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0227 186 [C3H8-5H]+ 39.022925 0(5.78) CCC True
  41.0384 416 [C3H8-3H]+ 41.038575 0(4.28) CCC True
  43.0541 60 [C3H8-H]+ 43.054226 0(2.92) CCC True
  46.995 142 [CH4S-H]+ 46.994999 0(0.03) SC True
  49.0105 262 [CH4S+H]+ 49.010649 0(3.03) SC True
  58.9947 52 [C2H6S-3H]+ 58.994996 0(5.02) S(C)C True
  61.0104 214 [C2H6S-H]+ 61.010646 0(4.04) S(C)C True
  70.065 88 [C4H9N-H]+ 70.065128 0(1.83) N=CC(C)C True
  89.0419 999 [C4H10S-H]+ 89.04195 0(0.56) S(C)C(C)C True
  100.0213 188 [C4H9NS-3H]+ 100.021547 0(2.47) N=CC(SC)C True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  39.0227 3.1 186
  41.0384 6.9 416
  43.0541 1.0 60
  44.9793 0.9 51
  46.995 2.3 142
  49.0105 4.3 262
  58.9947 0.9 52
  61.0104 3.5 214
  70.065 1.5 88
  89.0419 16.6 999
  100.0213 3.1 188
//