ACCESSION: MSBNK-Eawag-EA273409
RECORD_TITLE: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 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 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-0009000000-5bcd22c4fb5d31c60f9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
134.06 C8H8NO+ 1 134.06 0.07
143.0604 C9H7N2+ 1 143.0604 0.25
145.0282 C9H5O2+ 1 145.0284 -1.69
171.0556 C10H7N2O+ 1 171.0553 1.58
172.0394 C10H6NO2+ 1 172.0393 0.67
177.0548 C10H9O3+ 1 177.0546 1.07
201.0659 C11H9N2O2+ 1 201.0659 0.28
210.0661 C12H8N3O+ 1 210.0662 -0.37
216.0656 C12H10NO3+ 1 216.0655 0.42
287.0814 C18H11N2O2+ 1 287.0815 -0.36
289.0971 C18H13N2O2+ 1 289.0972 -0.08
303.0766 C18H11N2O3+ 1 303.0764 0.63
313.0593 C19H9N2O3+ 1 313.0608 -4.56
314.0922 C19H12N3O2+ 2 314.0924 -0.61
315.0761 C19H11N2O3+ 1 315.0764 -0.88
315.1003 C19H13N3O2+ 2 315.1002 0.39
316.1081 C19H14N3O2+ 2 316.1081 0.12
317.0922 C19H13N2O3+ 1 317.0921 0.57
329.0794 C21H13O4+ 2 329.0808 -4.42
340.0714 C20H10N3O3+ 1 340.0717 -0.7
344.103 C20H14N3O3+ 1 344.103 -0.05
345.0871 C20H13N2O4+ 1 345.087 0.28
346.1187 C20H16N3O3+ 1 346.1186 0.12
372.0979 C21H14N3O4+ 1 372.0979 0.15
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
134.06 198198.5 4
143.0604 113593.7 2
145.0282 69028.1 1
171.0556 61626.3 1
172.0394 478550.9 10
177.0548 106839.5 2
201.0659 261405.4 5
210.0661 201713.8 4
216.0656 211372.2 4
287.0814 231665.8 5
289.0971 99233.9 2
303.0766 371848.3 8
313.0593 80093 1
314.0922 266390.4 5
315.0761 71530.5 1
315.1003 134570.2 3
316.1081 1646068.4 36
317.0922 216638.4 4
329.0794 1132657.5 25
340.0714 112562.4 2
344.103 15774730.5 353
345.0871 63217.9 1
346.1187 921605.4 20
372.0979 44544695.1 999
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