ACCESSION: MSBNK-MSSJ-MSJ02836
RECORD_TITLE: Simeconazole; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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 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$SPLASH: splash10-0006-0090000000-06ed1cb7d90ad8c1251f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  70.04 97 [C2H3N3+H]+ 70.039976 0(0.34) N=1C=NNC1 True
  135.0605 53 [C9H11F-3H]+ 135.060449 0(0.38) FC1=CC=C(C=C1)C(C)C True
  209.0793 46 [C11H17FOSi-3H]+ 209.079248 0(0.25) FC1=CC=C(C=C1)C(O)(C)C[SiH](C)C True
  225.1109 33 [C12H19FOSi-H]+ 225.110553 0(1.54) FC1=CC=C(C=C1)C(O)(C)C[Si](C)(C)C True
  276.133 51 [C14H20FN3Si-H]+ 276.132679 0(1.16) FC1=CC=C(C=C1)C(CN2N=CN=C2)C[Si](C)(C)C True
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  70.04 47.3 97
  135.0605 25.7 53
  209.0793 22.2 46
  225.1109 16.2 33
  276.133 24.7 51
  294.1469 486.1 999
//