ACCESSION: MSBNK-Eawag-EA273403
RECORD_TITLE: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2734
CH$NAME: Azoxystrobin (free acid)
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H15N3O5
CH$EXACT_MASS: 389.1012
CH$SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12-
CH$LINK: CAS
1185255-09-7
CH$LINK: PUBCHEM
CID:21584515
CH$LINK: INCHIKEY
IKCXDZCEWZARFL-VBKFSLOCSA-N
CH$LINK: CHEMSPIDER
28184900
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 8.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 390.1088
MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00di-0009000000-d6e2726f42b371fb9d25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
134.0599 C8H8NO+ 1 134.06 -0.67
143.0604 C9H7N2+ 1 143.0604 -0.1
145.0282 C9H5O2+ 1 145.0284 -1.63
162.0549 C9H8NO2+ 1 162.055 -0.09
171.0559 C10H7N2O+ 1 171.0553 3.69
172.0395 C10H6NO2+ 1 172.0393 0.96
177.0552 C10H9O3+ 1 177.0546 3.33
201.0659 C11H9N2O2+ 1 201.0659 0.13
203.0815 C11H11N2O2+ 1 203.0815 0.08
210.0667 C12H8N3O+ 2 210.0662 2.63
216.0652 C12H10NO3+ 1 216.0655 -1.53
287.0817 C18H11N2O2+ 1 287.0815 0.51
289.097 C18H13N2O2+ 1 289.0972 -0.43
303.0754 C18H11N2O3+ 1 303.0764 -3.36
312.0781 C19H10N3O2+ 2 312.0768 4.28
314.0917 C19H12N3O2+ 1 314.0924 -2.3
315.0975 C16H15N2O5+ 1 315.0975 -0.06
316.108 C19H14N3O2+ 2 316.1081 -0.26
317.0923 C19H13N2O3+ 1 317.0921 0.79
328.106 C17H16N2O5+ 1 328.1054 1.97
329.0796 C21H13O4+ 2 329.0808 -3.72
340.07 C20H10N3O3+ 1 340.0717 -4.96
344.103 C20H14N3O3+ 1 344.103 0.24
346.1186 C20H16N3O3+ 1 346.1186 -0.08
372.0984 C21H14N3O4+ 1 372.0979 1.47
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
134.0599 176844.9 3
143.0604 174865.1 3
145.0282 67273.4 1
162.0549 71413.4 1
171.0559 60644.2 1
172.0395 488986.3 10
177.0552 94531.3 2
201.0659 307073.5 6
203.0815 48625.6 1
210.0667 246007.1 5
216.0652 233169.2 4
287.0817 239139 5
289.097 98481.3 2
303.0754 325090.2 6
312.0781 77415 1
314.0917 265487 5
315.0975 156085.7 3
316.108 1589247.3 33
317.0923 234406.5 4
328.106 83392.1 1
329.0796 1230391.6 26
340.07 127788 2
344.103 15995484 339
346.1186 949833.6 20
372.0984 47062544.9 999
//
