ACCESSION: MSBNK-MSSJ-MSJ02837
RECORD_TITLE: Simeconazole; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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 15.1 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$SPLASH: splash10-0006-2490000000-3dd938ae814c6e597ea8
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  70.0397 314 [C2H3N3+H]+ 70.039976 0(3.94) N=1C=NNC1 True
  73.0466 80 [C3H10Si-H]+ 73.046802 0(2.77) C[SiH](C)C True
  129.0726 59 [C6H16OSi-3H]+ 129.073022 0(3.27) OC(C)C[Si](C)(C)C True
  133.0448 22 [C9H11F-5H]+ 133.044799 0(0.01) FC1=CC=C(C=C1)C(C)C True
  135.0603 416 [C9H11F-3H]+ 135.060449 0(1.1) FC1=CC=C(C=C1)C(C)C True
  209.0791 165 [C11H17FOSi-3H]+ 209.079248 0(0.71) FC1=CC=C(C=C1)C(O)(C)C[SiH](C)C True
  225.1104 48 [C12H19FOSi-H]+ 225.110553 0(0.68) FC1=CC=C(C=C1)C(O)(C)C[Si](C)(C)C True
  276.1327 105 [C14H20FN3Si-H]+ 276.132679 0(0.08) FC1=CC=C(C=C1)C(CN2N=CN=C2)C[Si](C)(C)C True
  294.1426 999 [C14H20FN3OSi+H]+ 294.143232 0.001(2.15) FC1=CC=C(C=C1)C(O)(CN2N=CN=C2)C[Si](C)(C)C True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.0397 147.3 314
  73.0466 37.5 80
  75.0257 11.1 24
  91.0568 8.4 18
  115.0542 22.4 48
  129.0726 27.6 59
  133.0448 10.1 22
  135.0603 194.8 416
  142.0793 25.2 54
  209.0791 77.4 165
  225.1104 22.6 48
  276.1327 49.4 105
  294.1426 468.0 999
//