ACCESSION: EA009706
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; 75%; 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 75 % (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 -1.82
  61.0104 1 CH5OSi+ 61.0104 -0.78
  63.0061 1 CH4FSi+ 63.0061 0.14
  64.9852 1 FH2OSi+ 64.9853 -2.55
  65.0385 1 C5H5+ 65.0386 -1.02
  77.0385 1 C6H5+ 77.0386 -0.86
  79.0008 1 CH4FOSi+ 79.001 -2.23
  79.0542 1 C6H7+ 79.0542 -0.72
  80.9967 1 CH3F2Si+ 80.9967 0.38
  91.0541 1 C7H7+ 91.0542 -0.95
  95.0491 1 C6H7O+ 95.0491 -0.64
  99.007 1 CH5F2OSi+ 99.0072 -2.26
  103.0542 1 C8H7+ 103.0542 -0.36
  105.0446 1 C6H5N2+ 105.0447 -1.38
  105.0698 1 C3H8FN3+ 105.0697 0.79
  109.0446 1 C2H5F2N3+ 109.0446 0.23
  115.0541 1 C4H6FN3+ 115.054 0.38
  123.0057 1 CH3F2N3Si+ 123.0059 -1.39
  125.0214 1 C6H6FSi+ 125.0217 -2.57
  128.0617 1 C5H7FN3+ 128.0619 -0.87
  129.0698 1 C5H8FN3+ 129.0697 0.72
  139.0544 1 C11H7+ 139.0542 1.25
  141.0166 1 C6H6FOSi+ 141.0166 -0.61
  141.0698 1 C11H9+ 141.0699 -0.47
  143.0123 1 C6H5F2Si+ 143.0123 0.21
  143.0322 1 C6H8FOSi+ 143.0323 -0.39
  149.0213 1 C3H5F2N3Si+ 149.0215 -1.76
  149.0417 1 C8H9OSi+ 149.0417 -0.32
  151.0373 1 C8H8FSi+ 151.0374 -0.61
  151.0536 1 C7H6FN3+ 151.054 -2.56
  152.0618 1 C7H7FN3+ 152.0619 -0.21
  153.0697 1 C7H8FN3+ 153.0697 0.22
  155.06 1 C10H7N2+ 155.0604 -2.16
  157.028 1 C7H7F2Si+ 157.028 0.07
  159.0604 1 C11H8F+ 159.0605 -0.47
  164.0618 1 C8H7FN3+ 164.0619 -0.19
  165.0698 1 C8H8FN3+ 165.0697 0.5
  166.0775 1 C8H9FN3+ 166.0775 -0.25
  170.0524 1 C7H6F2N3+ 170.0524 -0.29
  171.0434 1 C8H9F2Si+ 171.0436 -1.05
  178.0774 1 C9H9FN3+ 178.0775 -0.57
  179.0599 1 C12H7N2+ 179.0604 -2.82
  179.0857 1 C14H11+ 179.0855 0.74
  181.0759 1 C12H9N2+ 181.076 -0.8
  183.0602 1 C8H7F2N3+ 183.0603 -0.08
  184.068 1 C8H8F2N3+ 184.0681 -0.65
  185.0759 1 C8H9F2N3+ 185.0759 -0.03
  199.0377 1 C12H8FSi+ 199.0374 1.75
  203.0661 1 C13H9F2+ 203.0667 -2.92
  217.0272 1 C12H7F2Si+ 217.028 -3.41
  217.0475 1 C15H9Si+ 217.0468 3.16
  219.0431 1 C12H9F2Si+ 219.0436 -2.24
  227.0688 1 C14H12FSi+ 227.0687 0.74
  235.038 1 C15H8FSi+ 235.0374 2.84
  237.0541 1 C15H10FSi+ 237.053 4.72
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  53.0385 54747.7 13
  61.0104 77479.6 18
  63.0061 27638 6
  64.9852 75663 18
  65.0385 21722.7 5
  77.0385 1131143.2 271
  79.0008 156623.5 37
  79.0542 221616.7 53
  80.9967 48384.9 11
  91.0541 528027.9 126
  95.0491 109108.8 26
  99.007 41692.4 9
  103.0542 205969.5 49
  105.0446 289265.2 69
  105.0698 476606.3 114
  109.0446 580511.6 139
  115.0541 187465.8 44
  123.0057 65092.4 15
  125.0214 182440.2 43
  128.0617 50188.4 12
  129.0698 36993.6 8
  139.0544 74607.4 17
  141.0166 285055 68
  141.0698 89515.4 21
  143.0123 23696 5
  143.0322 26153.8 6
  149.0213 55095.2 13
  149.0417 27977.2 6
  151.0373 189177.4 45
  151.0536 74535.8 17
  152.0618 529864.4 126
  153.0697 289630.4 69
  155.06 52173.3 12
  157.028 240144.1 57
  159.0604 62804.1 15
  164.0618 191619.5 45
  165.0698 4168103.6 999
  166.0775 100734.3 24
  170.0524 143082.3 34
  171.0434 83204.1 19
  178.0774 201205.2 48
  179.0599 31364.6 7
  179.0857 78592.8 18
  181.0759 36786.5 8
  183.0602 575033.3 137
  184.068 112771.9 27
  185.0759 525168.9 125
  199.0377 97533.4 23
  203.0661 28056.4 6
  217.0272 49056.9 11
  217.0475 122844.5 29
  219.0431 747307.8 179
  227.0688 41642.3 9
  235.038 156943 37
  237.0541 100726.7 24
