ACCESSION: EA009713
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  53.0384 1 C4H5+ 53.0386 -2.76
  61.0103 1 CH5OSi+ 61.0104 -1.6
  63.006 1 CH4FSi+ 63.0061 -1.29
  64.9853 1 FH2OSi+ 64.9853 -1.32
  65.0385 1 C5H5+ 65.0386 -1.18
  77.0386 1 C6H5+ 77.0386 -0.35
  79.001 1 CH4FOSi+ 79.001 -0.45
  79.0542 1 C6H7+ 79.0542 -0.59
  80.9966 1 CH3F2Si+ 80.9967 -0.24
  83.0291 1 C5H4F+ 83.0292 -0.54
  91.0542 1 C7H7+ 91.0542 -0.51
  95.0491 1 C6H7O+ 95.0491 -0.64
  99.0072 1 CH5F2OSi+ 99.0072 -0.45
  103.0541 1 C8H7+ 103.0542 -0.84
  105.0447 1 C6H5N2+ 105.0447 -0.61
  105.0698 1 C8H9+ 105.0699 -0.54
  109.0447 1 C2H5F2N3+ 109.0446 1.24
  115.0542 1 C9H7+ 115.0542 -0.67
  123.006 1 C6H4FSi+ 123.0061 -0.66
  125.0216 1 C6H6FSi+ 125.0217 -0.73
  127.0542 1 C10H7+ 127.0542 -0.37
  128.0619 1 C5H7FN3+ 128.0619 0.69
  139.0542 1 C11H7+ 139.0542 -0.48
  141.0166 1 C6H6FOSi+ 141.0166 -0.18
  141.0697 1 C6H8FN3+ 141.0697 0.38
  143.0117 1 C6H5F2Si+ 143.0123 -4.26
  143.0322 1 C6H8FOSi+ 143.0323 -0.67
  149.0216 1 C3H5F2N3Si+ 149.0215 0.66
  151.0373 1 C8H8FSi+ 151.0374 -0.47
  151.0542 1 C12H7+ 151.0542 -0.31
  152.062 1 C12H8+ 152.0621 -0.54
  153.0698 1 C7H8FN3+ 153.0697 0.54
  155.0603 1 C10H7N2+ 155.0604 -0.55
  157.0278 1 C7H7F2Si+ 157.028 -0.83
  159.0268 1 C9H7OSi+ 159.0261 4.73
  159.0603 1 C6H7F2N3+ 159.0603 0.28
  164.0619 1 C8H7FN3+ 164.0619 0.42
  165.0698 1 C13H9+ 165.0699 -0.46
  166.0779 1 C13H10+ 166.0777 1.25
  167.0321 1 C3H7F2N3OSi+ 167.0321 0.2
  168.0568 1 C7H7FN3O+ 168.0568 0.5
  169.0477 1 C3H9F2N3OSi+ 169.0477 -0.21
  169.0647 1 C7H8FN3O+ 169.0646 0.52
  170.0525 1 C7H6F2N3+ 170.0524 0.35
  175.0221 1 C10H3F2N+ 175.0228 -3.98
  175.0385 1 C7H9F2OSi+ 175.0385 -0.31
  178.0776 1 C9H9FN3+ 178.0775 0.38
  179.0602 1 C12H7N2+ 179.0604 -0.92
  179.0854 1 C9H10FN3+ 179.0853 0.24
  183.0603 1 C8H7F2N3+ 183.0603 0.3
  184.0682 1 C13H9F+ 184.0683 -0.49
  185.0227 1 C8H7F2OSi+ 185.0229 -0.89
  185.076 1 C13H10F+ 185.0761 -0.51
  196.0517 1 C10H10F2Si+ 196.0514 1.46
  199.0373 1 C12H8FSi+ 199.0374 -0.36
  217.0277 1 C12H7F2Si+ 217.028 -1.2
  217.0477 1 C15H9Si+ 217.0468 4.13
  219.0434 1 C12H9F2Si+ 219.0436 -0.87
  231.0429 1 C13H9F2Si+ 231.0436 -3.2
  235.0382 1 C15H8FSi+ 235.0374 3.53
  237.0537 1 C15H10FSi+ 237.053 2.95
  247.0698 1 C15H11N2Si+ 247.0686 4.69
  247.0812 1 C16H13NSi+ 247.0812 -0.03
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  53.0384 21486.8 9
  61.0103 30328 13
  63.006 13758.8 5
  64.9853 41907.9 17
  65.0385 56963 24
  77.0386 638594.5 274
  79.001 89734.8 38
  79.0542 136121.8 58
  80.9966 26497 11
  83.0291 10741.8 4
  91.0542 571976.2 245
  95.0491 60386.6 25
  99.0072 17512.6 7
  103.0541 140353.4 60
  105.0447 161049.5 69
  105.0698 159942.4 68
  109.0447 691866.2 296
  115.0542 179219.7 76
  123.006 134008.9 57
  125.0216 73170.3 31
  127.0542 20473.4 8
  128.0619 35183 15
  139.0542 103092.3 44
  141.0166 65921.1 28
  141.0697 34029.9 14
  143.0117 8818.8 3
  143.0322 10710.9 4
  149.0216 43787.6 18
  151.0373 35205.3 15
  151.0542 104505.2 44
  152.062 597299.3 256
  153.0698 90605.6 38
  155.0603 65557.7 28
  157.0278 71871.7 30
  159.0268 17311.1 7
  159.0603 52549.7 22
  164.0619 190244.1 81
  165.0698 2328026.5 999
  166.0779 10320.3 4
  167.0321 108616.5 46
  168.0568 55242.9 23
  169.0477 56951.4 24
  169.0647 25129.5 10
  170.0525 167721.6 71
  175.0221 23507 10
  175.0385 12172.2 5
  178.0776 116437.7 49
  179.0602 47982.1 20
  179.0854 23250 9
  183.0603 540577.6 231
  184.0682 69458.3 29
  185.0227 27482.4 11
  185.076 88918.3 38
  196.0517 20459.5 8
  199.0373 27417.9 11
  217.0277 30805.5 13
  217.0477 44394.9 19
  219.0434 141673 60
  231.0429 11930.1 5
  235.0382 103297.7 44
  237.0537 20021.2 8
  247.0698 8451.4 3
  247.0812 12745.5 5
