ACCESSION: EA009712
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; 75%; R=15000; [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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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 -2.39
  61.0103 1 CH5OSi+ 61.0104 -1.6
  63.0059 1 CH4FSi+ 63.0061 -2.08
  64.9853 1 FH2OSi+ 64.9853 -1.01
  65.0385 1 C5H5+ 65.0386 -1.33
  77.0385 1 C6H5+ 77.0386 -0.6
  79.0009 1 CH4FOSi+ 79.001 -1.09
  79.0542 1 C6H7+ 79.0542 -0.84
  80.9967 1 CH3F2Si+ 80.9967 0.13
  91.0542 1 C7H7+ 91.0542 -0.73
  95.049 1 C6H7O+ 95.0491 -0.96
  99.0072 1 CH5F2OSi+ 99.0072 -0.65
  103.0542 1 C8H7+ 103.0542 -0.55
  105.0447 1 C6H5N2+ 105.0447 -0.42
  105.0698 1 C3H8FN3+ 105.0697 0.89
  109.0447 1 C2H5F2N3+ 109.0446 1.05
  115.0541 1 C4H6FN3+ 115.054 0.64
  123.006 1 C6H4FSi+ 123.0061 -0.74
  125.0216 1 C6H6FSi+ 125.0217 -0.97
  127.0545 1 C10H7+ 127.0542 1.76
  128.0621 1 C10H8+ 128.0621 0.22
  129.0696 1 C5H8FN3+ 129.0697 -0.21
  139.054 1 C6H6FN3+ 139.054 0.02
  141.0165 1 CH5F2N3OSi+ 141.0164 0.52
  141.0696 1 C6H8FN3+ 141.0697 -0.4
  143.0324 1 C6H8FOSi+ 143.0323 0.52
  149.0217 1 C8H6FSi+ 149.0217 -0.41
  149.0414 1 C3H8FN3OSi+ 149.0415 -0.59
  151.0374 1 C8H8FSi+ 151.0374 -0.01
  151.054 1 C7H6FN3+ 151.054 -0.24
  152.062 1 C12H8+ 152.0621 -0.6
  153.0697 1 C7H8FN3+ 153.0697 0.35
  155.0603 1 C10H7N2+ 155.0604 -0.48
  155.0854 1 C7H10FN3+ 155.0853 0.34
  157.0279 1 C7H7F2Si+ 157.028 -0.51
  159.0604 1 C11H8F+ 159.0605 -0.22
  164.062 1 C13H8+ 164.0621 -0.44
  165.0698 1 C13H9+ 165.0699 -0.4
  166.0776 1 C8H9FN3+ 166.0775 0.35
  167.0321 1 C3H7F2N3OSi+ 167.0321 -0.16
  168.0568 1 C7H7FN3O+ 168.0568 -0.04
  169.0478 1 C3H9F2N3OSi+ 169.0477 0.26
  170.0525 1 C7H6F2N3+ 170.0524 0.59
  171.0434 1 C8H9F2Si+ 171.0436 -1.34
  175.0221 1 C10H3F2N+ 175.0228 -4.1
  178.0775 1 C9H9FN3+ 178.0775 -0.01
  179.0599 1 C12H7N2+ 179.0604 -2.82
  179.0853 1 C9H10FN3+ 179.0853 -0.32
  181.0757 1 C12H9N2+ 181.076 -1.52
  183.0603 1 C8H7F2N3+ 183.0603 0.19
  184.0681 1 C8H8F2N3+ 184.0681 0.16
  185.0759 1 C8H9F2N3+ 185.0759 0.13
  187.0583 1 C11H11OSi+ 187.0574 4.93
  196.0518 1 C10H10F2Si+ 196.0514 2.02
  199.0377 1 C12H8FSi+ 199.0374 1.75
  217.0282 1 C12H7F2Si+ 217.028 1.02
  217.0478 1 C15H9Si+ 217.0468 4.5
  219.0434 1 C12H9F2Si+ 219.0436 -0.96
  227.0681 1 C9H11F2N3Si+ 227.0685 -1.81
  231.0437 1 C13H9F2Si+ 231.0436 0.26
  232.0516 1 C13H10F2Si+ 232.0514 0.93
  235.0381 1 C15H8FSi+ 235.0374 2.89
  237.0539 1 C15H10FSi+ 237.053 3.62
  245.0587 1 C14H11F2Si+ 245.0593 -2.32
  245.0791 1 C12H12FN3Si+ 245.0779 4.72
  247.0688 1 C15H11N2Si+ 247.0686 0.76
  247.0802 1 C16H13NSi+ 247.0812 -4.04
  249.0538 1 C16H10FSi+ 249.053 3.01
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  53.0384 38022.3 12
  61.0103 48539.2 15
  63.0059 18093.1 5
  64.9853 72305.8 23
  65.0385 15898.7 5
  77.0385 813889.1 262
  79.0009 109669.1 35
  79.0542 143712.7 46
  80.9967 36381.1 11
  91.0542 403318.2 130
  95.049 107541.5 34
  99.0072 30056.8 9
  103.0542 128669.1 41
  105.0447 192435.1 62
  105.0698 334104 107
  109.0447 403840.2 130
  115.0541 132849.4 42
  123.006 55447.4 17
  125.0216 150943.6 48
  127.0545 12859.8 4
  128.0621 42060.3 13
  129.0696 12581.6 4
  139.054 49551.7 16
  141.0165 232760.7 75
  141.0696 71917.8 23
  143.0324 21110.3 6
  149.0217 46259.8 14
  149.0414 15973.7 5
  151.0374 122163.3 39
  151.054 52053.9 16
  152.062 420288.4 135
  153.0697 230352.5 74
  155.0603 41601.9 13
  155.0854 16090.5 5
  157.0279 166432.1 53
  159.0604 45501 14
  164.062 124776.5 40
  165.0698 3091910.3 999
  166.0776 89819.8 29
  167.0321 130649.5 42
  168.0568 50344.3 16
  169.0478 223801.5 72
  170.0525 128704.1 41
  171.0434 66564 21
  175.0221 32512 10
  178.0775 142618 46
  179.0599 16421.9 5
  179.0853 80198.7 25
  181.0757 20003.5 6
  183.0603 418911.1 135
  184.0681 84190.2 27
  185.0759 390964.9 126
  187.0583 121619.4 39
  196.0518 16552.2 5
  199.0377 69273 22
  217.0282 29799.8 9
  217.0478 97365.5 31
  219.0434 465649.6 150
  227.0681 25753.4 8
  231.0437 27108.4 8
  232.0516 13101.5 4
  235.0381 104645.6 33
  237.0539 65585.7 21
  245.0587 15223.8 4
  245.0791 22927.6 7
  247.0688 13497.7 4
  247.0802 20409.6 6
  249.0538 18894.8 6
