ACCESSION: EA009705
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; 60%; 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 60 % (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 -0.88
  61.0104 1 CH5OSi+ 61.0104 -0.13
  64.9854 1 FH2OSi+ 64.9853 0.37
  77.0386 1 C6H5+ 77.0386 0.43
  79.001 1 CH4FOSi+ 79.001 0.43
  79.0542 1 C6H7+ 79.0542 0.3
  80.9969 1 CH3F2Si+ 80.9967 2.6
  91.0542 1 C7H7+ 91.0542 -0.4
  95.0492 1 C6H7O+ 95.0491 0.3
  99.0075 1 CH5F2OSi+ 99.0072 2.38
  103.0542 1 C8H7+ 103.0542 -0.06
  105.0446 1 C6H5N2+ 105.0447 -0.9
  105.0699 1 C8H9+ 105.0699 -0.16
  109.0449 1 C2H5F2N3+ 109.0446 2.71
  115.0541 1 C4H6FN3+ 115.054 0.72
  125.0218 1 C6H6FSi+ 125.0217 0.39
  128.062 1 C10H8+ 128.0621 -0.09
  141.0166 1 C6H6FOSi+ 141.0166 -0.26
  141.07 1 C11H9+ 141.0699 0.94
  143.0327 1 C6H8FOSi+ 143.0323 3.17
  149.0219 1 C8H6FSi+ 149.0217 1.06
  151.0374 1 C8H8FSi+ 151.0374 0.26
  152.0621 1 C12H8+ 152.0621 0.19
  153.0699 1 C12H9+ 153.0699 -0.11
  155.0601 1 C10H7N2+ 155.0604 -1.9
  155.0858 1 C12H11+ 155.0855 2.08
  157.028 1 C7H7F2Si+ 157.028 0
  159.0601 1 C6H7F2N3+ 159.0603 -0.79
  164.0625 1 C13H8+ 164.0621 2.43
  165.07 1 C13H9+ 165.0699 0.81
  166.0777 1 C13H10+ 166.0777 0.05
  167.0321 1 C3H7F2N3OSi+ 167.0321 0.02
  169.0478 1 C3H9F2N3OSi+ 169.0477 0.55
  170.0523 1 C7H6F2N3+ 170.0524 -0.53
  171.0436 1 C8H9F2Si+ 171.0436 0.06
  175.0205 1 C7H5N3OSi+ 175.0196 4.74
  178.0777 1 C14H10+ 178.0777 0.1
  179.0853 1 C9H10FN3+ 179.0853 -0.09
  181.0758 1 C12H9N2+ 181.076 -1.46
  183.0604 1 C13H8F+ 183.0605 -0.14
  184.0685 1 C13H9F+ 184.0683 1.14
  185.0761 1 C13H10F+ 185.0761 0.14
  193.0756 1 C13H9N2+ 193.076 -2.15
  199.0381 1 C12H8FSi+ 199.0374 3.76
  217.0479 1 C12H10FOSi+ 217.0479 -0.26
  219.0436 1 C12H9F2Si+ 219.0436 -0.27
  227.0685 1 C9H11F2N3Si+ 227.0685 -0.14
  232.0512 1 C13H10F2Si+ 232.0514 -1.01
  235.0392 1 C12H9F2OSi+ 235.0385 2.96
  237.054 1 C15H10FSi+ 237.053 4.3
  245.0788 1 C12H12FN3Si+ 245.0779 3.49
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0385 60691.2 11
  61.0104 50159.1 9
  64.9854 58936.5 11
  77.0386 1151673.2 220
  79.001 308251 59
  79.0542 105045.5 20
  80.9969 93562.7 17
  91.0542 214297.3 41
  95.0492 120233.2 23
  99.0075 73780.6 14
  103.0542 131817.3 25
  105.0446 228800.9 43
  105.0699 456359 87
  109.0449 184323.7 35
  115.0541 81741.2 15
  125.0218 154644.4 29
  128.062 47797.9 9
  141.0166 331864 63
  141.07 188700.6 36
  143.0327 28494.7 5
  149.0219 34788.6 6
  151.0374 332886.9 63
  152.0621 322427 61
  153.0699 350919.3 67
  155.0601 28677.2 5
  155.0858 35757 6
  157.028 310246.4 59
  159.0601 36592.5 7
  164.0625 48808.7 9
  165.07 5215930.4 999
  166.0777 496984.3 95
  167.0321 87896.4 16
  169.0478 707133.5 135
  170.0523 40269.6 7
  171.0436 320385.1 61
  175.0205 28954.4 5
  178.0777 152128.3 29
  179.0853 154358.7 29
  181.0758 49084.2 9
  183.0604 359268.1 68
  184.0685 37911.9 7
  185.0761 1031265.5 197
  193.0756 31700.9 6
  199.0381 135167.2 25
  217.0479 154071.2 29
  219.0436 864503.4 165
  227.0685 183248.4 35
  232.0512 77850.4 14
  235.0392 88236.5 16
  237.054 144032.5 27
  245.0788 96777.5 18
