ACCESSION: MSBNK-MSSJ-MSJ02839
RECORD_TITLE: Simeconazole; 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$NAME: Simeconazole
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₄H₂₀FN₃OSi
CH$EXACT_MASS: 293.135967
CH$SMILES: C[Si](C)(C)CC(CN1C=NC=N1)(C2=CC=C(C=C2)F)O
CH$IUPAC: InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3
CH$LINK: CAS 149508-90-7
CH$LINK: CHEMSPIDER 8261320
CH$LINK: INCHIKEY YABFPHSQTSFWQB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10085783

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 15.1 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$FOCUSED_ION: PRECURSOR_M/Z 294.143244
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00y0-6900000000-7cf5dbb07de0bd985e5d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0289 41 [CH4N2-H]+ 43.029075 0(4.07) N=CN True
  45.0152 68 [CH6Si-H]+ 45.015503 0(6.72) C[SiH3] True
  70.0396 988 [C2H3N3+H]+ 70.039976 0(5.37) N=1C=NNC1 True
  73.0465 643 [C3H10Si-H]+ 73.046802 0(4.14) C[SiH](C)C True
  109.0447 316 [C7H7F-H]+ 109.044803 0(0.95) FC1=CC=C(C=C1)C True
  133.0447 482 [C9H11F-5H]+ 133.044799 0(0.74) FC1=CC=C(C=C1)C(C)C True
  135.0603 999 [C9H11F-3H]+ 135.060449 0(1.1) FC1=CC=C(C=C1)C(C)C True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  43.0289 6.0 41
  45.0152 10.1 68
  70.0396 145.7 988
  73.0465 94.8 643
  75.026 21.5 146
  91.0569 8.0 54
  109.0447 46.6 316
  115.0541 139.5 946
  133.0447 71.1 482
  135.0603 147.3 999
//