ACCESSION: MSBNK-Eawag-EA273410
RECORD_TITLE: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-004l-0119000000-5f97163877dc029ddaf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0287 C4H4NO+ 1 82.0287 -0.25
83.0128 C4H3O2+ 1 83.0128 0.41
89.0385 C7H5+ 1 89.0386 -0.41
91.0544 C7H7+ 1 91.0542 1.46
106.0652 C7H8N+ 1 106.0651 0.7
107.0491 C7H7O+ 1 107.0491 -0.01
118.0414 C8H6O+ 1 118.0413 1.13
120.0445 C7H6NO+ 1 120.0444 0.83
121.0648 C8H9O+ 1 121.0648 -0.18
129.0449 C8H5N2+ 1 129.0447 1.36
130.0402 C7H4N3+ 1 130.04 2.13
130.0652 C9H8N+ 1 130.0651 0.65
131.049 C9H7O+ 1 131.0491 -1.38
132.0442 C8H6NO+ 1 132.0444 -1.36
133.0525 C8H7NO+ 1 133.0522 1.99
134.0602 C8H8NO+ 1 134.06 1.12
141.0449 C9H5N2+ 1 141.0447 1.31
143.0605 C9H7N2+ 1 143.0604 0.74
144.0447 C9H6NO+ 1 144.0444 2.01
145.0285 C9H5O2+ 1 145.0284 0.37
145.0525 C9H7NO+ 1 145.0522 1.69
146.0605 C9H8NO+ 1 146.06 2.81
147.0442 C9H7O2+ 1 147.0441 0.91
155.0607 C10H7N2+ 1 155.0604 1.78
156.0445 C10H6NO+ 1 156.0444 0.51
157.0283 C10H5O2+ 1 157.0284 -0.93
158.0602 C10H8NO+ 1 158.06 0.88
159.0551 C9H7N2O+ 1 159.0553 -1.32
160.0394 C9H6NO2+ 1 160.0393 0.78
160.0759 C10H10NO+ 1 160.0757 1.25
161.0711 C9H9N2O+ 1 161.0709 1.31
162.0551 C9H8NO2+ 1 162.055 1.02
168.0447 C11H6NO+ 1 168.0444 1.9
169.0397 C10H5N2O+ 1 169.0396 0.36
170.047 C10H6N2O+ 1 170.0475 -2.91
170.0604 C11H8NO+ 1 170.06 1.94
171.0318 C10H5NO2+ 1 171.0315 1.99
171.0555 C10H7N2O+ 1 171.0553 1.47
172.0395 C10H6NO2+ 1 172.0393 1.08
173.0476 C10H7NO2+ 1 173.0471 2.49
174.055 C10H8NO2+ 1 174.055 0.2
175.0394 C10H7O3+ 1 175.039 2.51
176.0709 C10H10NO2+ 1 176.0706 1.39
177.0548 C10H9O3+ 1 177.0546 1.13
182.0475 C11H6N2O+ 1 182.0475 0.36
182.0714 C11H8N3+ 1 182.0713 0.8
183.0554 C11H7N2O+ 1 183.0553 0.6
184.0395 C11H6NO2+ 1 184.0393 1.11
185.0235 C11H5O3+ 1 185.0233 1.08
186.0551 C11H8NO2+ 1 186.055 0.62
187.0503 C10H7N2O2+ 1 187.0502 0.35
196.0507 C11H6N3O+ 1 196.0505 0.67
197.071 C12H9N2O+ 1 197.0709 0.31
198.079 C12H10N2O+ 1 198.0788 1.04
199.0504 C11H7N2O2+ 1 199.0502 0.73
200.0342 C11H6NO3+ 1 200.0342 0
201.0422 C11H7NO3+ 1 201.042 0.72
201.066 C11H9N2O2+ 1 201.0659 0.88
202.0501 C11H8NO3+ 1 202.0499 0.94
203.0817 C11H11N2O2+ 1 203.0815 0.87
207.0557 C13H7N2O+ 1 207.0553 2.13
210.0428 C12H6N2O2+ 1 210.0424 1.91
210.0663 C12H8N3O+ 1 210.0662 0.72
211.0503 C12H7N2O2+ 1 211.0502 0.5
212.0342 C12H6NO3+ 1 212.0342 -0.19
216.0657 C12H10NO3+ 1 216.0655 0.7
227.0449 C12H7N2O3+ 1 227.0451 -1.01
231.0919 C16H11N2+ 1 231.0917 0.93
233.0704 C15H9N2O+ 1 233.0709 -2.31
242.0324 C12H6N2O4+ 1 242.0322 0.67
245.0713 C16H9N2O+ 1 245.0709 1.35
246.0798 C16H10N2O+ 1 246.0788 4.33
247.0871 C16H11N2O+ 1 247.0866 1.86
257.0697 C17H9N2O+ 1 257.0709 -4.78
258.0797 C17H10N2O+ 1 258.0788 3.55
259.0875 C17H11N2O+ 1 259.0866 3.55
260.0711 C17H10NO2+ 1 260.0706 1.75
261.0773 C17H11NO2+ 1 261.0784 -4.29
261.1029 C17H13N2O+ 1 261.1022 2.53
262.0867 C17H12NO2+ 1 262.0863 1.81
271.0863 C18H11N2O+ 1 271.0866 -0.88
272.0818 C17H10N3O+ 1 272.0818 -0.14
273.0666 C17H9N2O2+ 1 273.0659 2.81
273.0898 C17H11N3O+ 2 273.0897 0.5
274.0748 C17H10N2O2+ 1 274.0737 4.05
275.0818 C17H11N2O2+ 1 275.0815 1.04
284.0825 C18H10N3O+ 2 284.0818 2.29
285.0899 C18H11N3O+ 2 285.0897 0.83
286.0746 C18H10N2O2+ 1 286.0737 3.22
286.0976 C18H12N3O+ 2 286.0975 0.56
287.0817 C18H11N2O2+ 1 287.0815 0.72
288.0659 C18H10NO3+ 1 288.0655 1.46
288.0892 C18H12N2O2+ 1 288.0893 -0.62
288.1133 C18H14N3O+ 2 288.1131 0.56
289.0973 C18H13N2O2+ 1 289.0972 0.4
300.0768 C18H10N3O2+ 2 300.0768 0.22
300.1134 C19H14N3O+ 2 300.1131 0.84
301.085 C18H11N3O2+ 2 301.0846 1.27
303.0765 C18H11N2O3+ 1 303.0764 0.14
312.0763 C19H10N3O2+ 1 312.0768 -1.55
313.0602 C19H9N2O3+ 1 313.0608 -1.91
314.0926 C19H12N3O2+ 2 314.0924 0.69
315.0774 C19H11N2O3+ 1 315.0764 3.18
315.1006 C19H13N3O2+ 2 315.1002 1.12
316.1083 C19H14N3O2+ 2 316.1081 0.72
317.0926 C19H13N2O3+ 1 317.0921 1.71
326.0919 C20H12N3O2+ 1 326.0924 -1.42
328.0721 C19H10N3O3+ 2 328.0717 1.35
328.1066 C17H16N2O5+ 2 328.1054 3.74
329.0798 C21H13O4+ 2 329.0808 -3.09
340.0726 C20H10N3O3+ 1 340.0717 2.68
344.1031 C20H14N3O3+ 1 344.103 0.5
345.0857 C20H13N2O4+ 1 345.087 -3.75
346.1185 C20H16N3O3+ 1 346.1186 -0.25
372.0971 C21H14N3O4+ 1 372.0979 -2.13
390.1098 C21H16N3O5+ 1 390.1084 3.52
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
82.0287 53648.2 2
83.0128 45672.9 2
89.0385 29842.4 1
91.0544 54219.6 2
106.0652 66605.9 3
107.0491 84157.6 4
118.0414 46183.6 2
120.0445 108532.1 5
121.0648 23749 1
129.0449 236030.4 11
130.0402 49244.3 2
130.0652 23367.5 1
131.049 56433.6 2
132.0442 49788.3 2
133.0525 53370.6 2
134.0602 1381240.6 65
141.0449 110978.6 5
143.0605 758077.8 36
144.0447 21566.5 1
145.0285 438444.4 20
145.0525 52879.8 2
146.0605 38342.9 1
147.0442 41116.1 1
155.0607 42041 2
156.0445 249920.6 11
157.0283 39170 1
158.0602 42033.5 2
159.0551 23599.6 1
160.0394 71485.2 3
160.0759 43786.6 2
161.0711 53279.7 2
162.0551 277957.3 13
168.0447 28867.7 1
169.0397 584549.2 27
170.047 25341.1 1
170.0604 37032.4 1
171.0318 41321.7 1
171.0555 368066.9 17
172.0395 695004.7 33
173.0476 58805.4 2
174.055 43768 2
175.0394 42309.6 2
176.0709 24658.8 1
177.0548 365691.4 17
182.0475 32153.3 1
182.0714 221981.2 10
183.0554 981551.1 46
184.0395 74953.7 3
185.0235 62876.5 3
186.0551 176224 8
187.0503 283481.3 13
196.0507 76439.4 3
197.071 104009.1 4
198.079 47607.1 2
199.0504 157595.6 7
200.0342 147356.9 7
201.0422 695678.7 33
201.066 831142.5 39
202.0501 115707.7 5
203.0817 37647.1 1
207.0557 23191.7 1
210.0428 294706.1 14
210.0663 603261.7 28
211.0503 159164.3 7
212.0342 91226.3 4
216.0657 1857307 88
227.0449 31684 1
231.0919 44280.7 2
233.0704 23354.7 1
242.0324 377974.8 18
245.0713 40957.3 1
246.0798 32668.2 1
247.0871 26358.9 1
257.0697 30296.6 1
258.0797 26015.7 1
259.0875 52488.9 2
260.0711 53813.1 2
261.0773 43987.6 2
261.1029 48038.7 2
262.0867 96966.5 4
271.0863 51233.5 2
272.0818 245786.8 11
273.0666 211980.2 10
273.0898 354509.2 16
274.0748 63703.8 3
275.0818 106699.1 5
284.0825 96161.4 4
285.0899 46418 2
286.0746 32307.7 1
286.0976 32238.7 1
287.0817 459763.8 21
288.0659 159192 7
288.0892 102556.2 4
288.1133 176489.1 8
289.0973 310447.9 14
300.0768 322691.5 15
300.1134 38266.3 1
301.085 2012704.3 96
303.0765 250563.1 11
312.0763 196114.7 9
313.0602 36621.3 1
314.0926 269326.5 12
315.0774 91895.3 4
315.1006 326644.1 15
316.1083 1061856.1 50
317.0926 240115.8 11
326.0919 27445.9 1
328.0721 906634.7 43
328.1066 89424.9 4
329.0798 20927725 999
340.0726 100335.2 4
344.1031 14196996.5 677
345.0857 61771.8 2
346.1185 86401.7 4
372.0971 2127496.7 101
390.1098 28845.5 1
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