ACCESSION: EA277907
RECORD_TITLE: Pyraclostrobin; 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 2779
CH$NAME: Pyraclostrobin
CH$NAME: methyl [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H18ClN3O4
CH$EXACT_MASS: 387.0986
CH$SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
CH$IUPAC: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
CH$LINK: CAS 175013-18-0
CH$LINK: PUBCHEM CID:6422843
CH$LINK: INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4928348
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 388.1064
MS$FOCUSED_ION: PRECURSOR_M/Z 388.1059
MS$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)}
  53.0386 1 C4H5+ 53.0386 1.01
  65.0386 1 C5H5+ 65.0386 0.05
  77.0385 1 C6H5+ 77.0386 -0.86
  78.0339 1 C5H4N+ 78.0338 0.7
  78.0464 1 C6H6+ 78.0464 -0.53
  79.0544 1 C6H7+ 79.0542 2.19
  91.0416 1 C6H5N+ 91.0417 -0.99
  91.0542 1 C7H7+ 91.0542 -0.4
  92.0257 1 C6H4O+ 92.0257 0.15
  92.0495 1 C6H6N+ 92.0495 -0.17
  93.0572 1 C6H7N+ 93.0573 -1.19
  94.041 1 C6H6O+ 94.0413 -3.79
  95.0487 1 C6H7O+ 95.0491 -4.22
  104.0494 1 C7H6N+ 104.0495 -0.25
  105.0572 1 C7H7N+ 105.0573 -0.48
  106.0287 1 C6H4NO+ 106.0287 0
  106.0651 1 C7H8N+ 106.0651 -0.52
  107.073 1 C7H9N+ 107.073 0.55
  108.0444 1 C6H6NO+ 108.0444 0
  116.0494 1 C8H6N+ 116.0495 -0.39
  117.0571 1 C8H7N+ 117.0573 -1.29
  118.065 1 C8H8N+ 118.0651 -0.64
  119.0365 1 C7H5NO+ 119.0366 -0.55
  120.0443 1 C7H6NO+ 120.0444 -0.75
  121.0646 1 C8H9O+ 121.0648 -1.33
  123.0675 1 C7H9NO+ 123.0679 -3.13
  128.0499 1 C9H6N+ 128.0495 3.47
  130.0286 1 C8H4NO+ 130.0287 -0.85
  130.0405 1 C7H4N3+ 130.04 3.82
  132.0443 1 C8H6NO+ 132.0444 -0.61
  133.0522 1 C8H7NO+ 133.0522 -0.19
  134.0236 1 C7H4NO2+ 134.0237 -0.18
  134.0598 1 C8H8NO+ 134.06 -1.79
  139.0058 1 C6H4ClN2+ 139.0058 0.27
  148.0392 1 C8H6NO2+ 148.0393 -0.51
  149.0469 1 C8H7NO2+ 149.0471 -1.41
  162.0549 1 C9H8NO2+ 162.055 -0.52
  163.0628 1 C9H9NO2+ 163.0628 0.06
  253.052 1 C18H7NO+ 253.0522 -0.69
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  53.0386 2429 10
  65.0386 9572.4 41
  77.0385 30308.1 132
  78.0339 6706.4 29
  78.0464 24246 106
  79.0544 7240 31
  91.0416 15729.2 68
  91.0542 30357 132
  92.0257 5471.1 23
  92.0495 13555.1 59
  93.0572 3192.9 13
  94.041 3740 16
  95.0487 4927.4 21
  104.0494 228483.3 999
  105.0572 141928.7 620
  106.0287 24152 105
  106.0651 33860.3 148
  107.073 4427.9 19
  108.0444 7261.2 31
  116.0494 5383.4 23
  117.0571 10497.6 45
  118.065 22695.8 99
  119.0365 81984.4 358
  120.0443 153905 672
  121.0646 40924.3 178
  123.0675 3968.2 17
  128.0499 6334.6 27
  130.0286 21506.2 94
  130.0405 9953.1 43
  132.0443 152399.6 666
  133.0522 51868 226
  134.0236 46184.7 201
  134.0598 11368.3 49
  139.0058 13606.5 59
  148.0392 26697.4 116
  149.0469 40346.7 176
  162.0549 78555.1 343
  163.0628 14433.2 63
  253.052 4679.8 20
