ACCESSION: MSBNK-MSSJ-MSJ02840
RECORD_TITLE: Simeconazole; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-00xr-7900000000-4a397dcfe80b847f371a
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0288 78 [CH4N2-H]+ 43.029075 0(6.4) N=CN True
  45.0152 148 [CH6Si-H]+ 45.015503 0(6.72) C[SiH3] True
  70.0396 998 [C2H3N3+H]+ 70.039976 0(5.37) N=1C=NNC1 True
  73.0466 578 [C3H10Si-H]+ 73.046802 0(2.77) C[SiH](C)C True
  89.0389 44 [C7H8-3H]+ 89.038575 0(3.64) C=1C=CC(=CC1)C True
  109.0448 532 [C7H7F-H]+ 109.044803 0(0.03) FC1=CC=C(C=C1)C True
  133.0449 561 [C9H11F-5H]+ 133.044799 0(0.76) FC1=CC=C(C=C1)C(C)C True
  135.0605 370 [C9H11F-3H]+ 135.060449 0(0.38) FC1=CC=C(C=C1)C(C)C True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  42.9994 7.1 48
  43.0288 11.4 78
  45.0152 21.8 148
  70.0396 147.2 998
  73.0466 85.3 578
  75.026 15.0 102
  83.0292 7.4 50
  89.0389 6.5 44
  91.0564 8.3 56
  109.0448 78.4 532
  115.0541 147.3 999
  133.0449 82.8 561
  135.0605 54.5 370
//