ACCESSION: EA009707
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 97
CH$NAME: Flusilazole
CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H15F2N3Si
CH$EXACT_MASS: 315.0998
CH$SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F
CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
CH$LINK: CAS 85509-19-9
CH$LINK: PUBCHEM CID:73675
CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66326
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 316.1073
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0385 1 C4H5+ 53.0386 -1.44
  61.0104 1 CH5OSi+ 61.0104 -0.45
  64.9853 1 FH2OSi+ 64.9853 -1.32
  65.0386 1 C5H5+ 65.0386 0.05
  77.0386 1 C6H5+ 77.0386 0.3
  79.001 1 CH4FOSi+ 79.001 0.43
  79.0543 1 C6H7+ 79.0542 1.05
  80.997 1 CH3F2Si+ 80.9967 4.57
  83.0292 1 C5H4F+ 83.0292 0.54
  91.0543 1 C7H7+ 91.0542 0.48
  95.0493 1 C6H7O+ 95.0491 1.56
  99.007 1 CH5F2OSi+ 99.0072 -2.06
  103.0542 1 C8H7+ 103.0542 -0.36
  105.0447 1 C6H5N2+ 105.0447 -0.42
  105.0699 1 C8H9+ 105.0699 -0.25
  109.0448 1 C2H5F2N3+ 109.0446 2.25
  115.0543 1 C9H7+ 115.0542 0.64
  123.006 1 C6H4FSi+ 123.0061 -0.66
  125.0217 1 C6H6FSi+ 125.0217 -0.57
  128.062 1 C10H8+ 128.0621 -0.48
  139.0543 1 C11H7+ 139.0542 0.67
  141.0167 1 C6H6FOSi+ 141.0166 0.6
  141.0698 1 C11H9+ 141.0699 -0.54
  149.0217 1 C8H6FSi+ 149.0217 -0.41
  151.038 1 C8H8FSi+ 151.0374 4.43
  151.0543 1 C12H7+ 151.0542 0.82
  152.0621 1 C12H8+ 152.0621 0.32
  153.0698 1 C12H9+ 153.0699 -0.37
  155.0603 1 C10H7N2+ 155.0604 -0.55
  157.0278 1 C7H7F2Si+ 157.028 -0.83
  159.0609 1 C11H8F+ 159.0605 2.67
  164.0621 1 C13H8+ 164.0621 0.54
  165.07 1 C13H9+ 165.0699 0.69
  167.0324 1 C8H8FOSi+ 167.0323 0.74
  168.0569 1 C7H7FN3O+ 168.0568 0.56
  169.048 1 C8H10FOSi+ 169.0479 0.14
  169.0647 1 C7H8FN3O+ 169.0646 0.35
  170.0526 1 C7H6F2N3+ 170.0524 1
  171.044 1 C8H9F2Si+ 171.0436 2.05
  175.0201 1 C7H5N3OSi+ 175.0196 2.57
  178.0779 1 C14H10+ 178.0777 0.94
  179.0601 1 C12H7N2+ 179.0604 -1.42
  179.0851 1 C9H10FN3+ 179.0853 -1.16
  183.0605 1 C13H8F+ 183.0605 0.08
  184.0683 1 C13H9F+ 184.0683 0.33
  185.0229 1 C8H7F2OSi+ 185.0229 0.03
  185.076 1 C8H9F2N3+ 185.0759 0.3
  217.0278 1 C12H7F2Si+ 217.028 -0.87
  217.0474 1 C15H9Si+ 217.0468 2.75
  219.0434 1 C12H9F2Si+ 219.0436 -1.05
  235.0386 1 C12H9F2OSi+ 235.0385 0.45
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0385 32059.2 9
  61.0104 53569.7 16
  64.9853 72724 22
  65.0386 99669.8 30
  77.0386 892740.7 277
  79.001 132831.4 41
  79.0543 212040.5 65
  80.997 27461.5 8
  83.0292 33893.1 10
  91.0543 830540 258
  95.0493 86739.3 26
  99.007 30202.8 9
  103.0542 191111.5 59
  105.0447 259275.8 80
  105.0699 244173.3 75
  109.0448 1007233.4 312
  115.0543 238541.6 74
  123.006 216613.4 67
  125.0217 120358.6 37
  128.062 51155.7 15
  139.0543 172713.6 53
  141.0167 139624.9 43
  141.0698 45551.3 14
  149.0217 79813.6 24
  151.038 57833.9 17
  151.0543 188566.8 58
  152.0621 812316.9 252
  153.0698 151203.3 46
  155.0603 78037.5 24
  157.0278 106558.9 33
  159.0609 105842.7 32
  164.0621 310391.7 96
  165.07 3214797.5 999
  167.0324 192355.8 59
  168.0569 101587.8 31
  169.048 100014.1 31
  169.0647 40400 12
  170.0526 254218.1 78
  171.044 21895.7 6
  175.0201 23233 7
  178.0779 159370.4 49
  179.0601 77243.7 24
  179.0851 35780.1 11
  183.0605 851920 264
  184.0683 116631.5 36
  185.0229 34191.5 10
  185.076 170322.4 52
  217.0278 47133.5 14
  217.0474 80360.1 24
  219.0434 254116.8 78
  235.0386 192886.6 59
