ACCESSION: MSBNK-Eawag_Additional_Specs-ET250401
RECORD_TITLE: TEB_M324b *; LC-ESI-QFT; MS2; CE: 30; R=70000; [M+H]+
DATE: 2016.01.07
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 3 structure)
COMMENT: INTERNAL_ID 2504
CH$NAME: TEB_M324b *
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H22ClN3O2
CH$EXACT_MASS: 323.1401
CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC(O)=N1
CH$IUPAC: InChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,10-20-11-18-14(21)19-20)9-8-12-4-6-13(17)7-5-12/h4-7,11,22H,8-10H2,1-3H3,(H,19,21)
CH$LINK: INCHIKEY
PEKHDQCGVPPILP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70891624
CH$LINK: PUBCHEM
CID:133052787
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 174.1277
MS$FOCUSED_ION: PRECURSOR_M/Z 324.1473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-000i-9103000000-f4aeea464582c8e2c90b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0337 C3H5O+ 1 57.0335 4.01
57.0701 C4H9+ 1 57.0699 3.56
59.0493 C3H7O+ 1 59.0491 3.53
67.0543 C5H7+ 1 67.0542 0.94
69.0699 C5H9+ 1 69.0699 0.92
70.04 C2H4N3+ 1 70.04 0.95
71.0492 C4H7O+ 1 71.0491 0.4
71.0854 C5H11+ 1 71.0855 -1.08
79.0543 C6H7+ 1 79.0542 1.18
81.0699 C6H9+ 1 81.0699 0.53
83.0855 C6H11+ 1 83.0855 0.16
85.0648 C5H9O+ 1 85.0648 0.34
86.0349 C2H4N3O+ 1 86.0349 -0.33
87.0444 C4H7O2+ 1 87.0441 4.41
91.0542 C7H7+ 1 91.0542 -0.62
93.0697 C7H9+ 1 93.0699 -1.58
94.0652 C6H8N+ 1 94.0651 0.26
95.0855 C7H11+ 1 95.0855 -0.7
97.0647 C6H9O+ 1 97.0648 -0.94
97.1011 C7H13+ 1 97.1012 -0.89
101.0597 C5H9O2+ 1 101.0597 -0.06
101.0963 C6H13O+ 1 101.0961 1.67
105.0699 C8H9+ 1 105.0699 -0.25
106.0652 C7H8N+ 1 106.0651 0.98
107.0854 C8H11+ 1 107.0855 -0.81
109.1009 C8H13+ 1 109.1012 -2.54
111.0805 C7H11O+ 1 111.0804 0.53
115.0749 C6H11O2+ 1 115.0754 -3.7
115.1119 C7H15O+ 1 115.1117 1.46
117.091 C6H13O2+ 1 117.091 -0.14
119.0488 C8H7O+ 1 119.0491 -2.53
119.0851 C9H11+ 1 119.0855 -3.5
121.1012 C9H13+ 1 121.1012 -0.14
125.0152 C7H6Cl+ 1 125.0153 -0.43
133.1012 C10H13+ 1 133.1012 0.1
135.1168 C10H15+ 1 135.1168 -0.05
139.0309 C8H8Cl+ 1 139.0309 -0.1
145.1011 C11H13+ 1 145.1012 -0.25
147.1165 C11H15+ 1 147.1168 -1.95
149.1326 C11H17+ 1 149.1325 0.83
151.0309 C9H8Cl+ 1 151.0309 -0.16
156.0323 C6H7ClN3+ 2 156.0323 -0.2
159.1167 C12H15+ 1 159.1168 -0.61
161.1323 C12H17+ 1 161.1325 -0.97
163.1126 C8H18ClN+ 1 163.1122 2.34
165.0464 C10H10Cl+ 1 165.0466 -0.88
167.1431 C11H19O+ 1 167.143 0.17
173.1317 C13H17+ 1 173.1325 -4.37
173.1543 C10H21O2+ 1 173.1536 3.89
174.1275 C12H16N+ 1 174.1277 -1.07
176.1058 C9H12N4+ 1 176.1056 0.86
179.0616 C11H12Cl+ 1 179.0622 -3.43
181.0774 C11H14Cl+ 1 181.0779 -2.4
188.1056 C10H12N4+ 1 188.1056 -0.41
204.1014 C12H14NO2+ 2 204.1019 -2.57
324.1474 C16H23ClN3O2+ 1 324.1473 0.31
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
57.0337 1616.7 1
57.0701 11912.9 8
59.0493 59192.7 41
67.0543 3392.2 2
69.0699 10970 7
70.04 44244.5 31
71.0492 1679.1 1
71.0854 3284 2
79.0543 3471.4 2
81.0699 11289 7
83.0855 16632.3 11
85.0648 9979.3 7
86.0349 1411988.9 999
87.0444 2929.7 2
91.0542 1645.4 1
93.0697 14324.5 10
94.0652 6960.7 4
95.0855 20215.5 14
97.0647 7857.5 5
97.1011 6562.1 4
101.0597 8834.6 6
101.0963 2318.6 1
105.0699 4229.6 2
106.0652 1900.2 1
107.0854 20562 14
109.1009 9269.7 6
111.0805 1880.6 1
115.0749 3861.2 2
115.1119 2815.3 1
117.091 8487.5 6
119.0488 2610.9 1
119.0851 2515 1
121.1012 7576.2 5
125.0152 36448.6 25
133.1012 3364.6 2
135.1168 6755.8 4
139.0309 13601.1 9
145.1011 2350.6 1
147.1165 8802.4 6
149.1326 10325.6 7
151.0309 38441.8 27
156.0323 11116.8 7
159.1167 3287.1 2
161.1323 2708.7 1
163.1126 2330.7 1
165.0464 10177.5 7
167.1431 2500.5 1
173.1317 2050.7 1
173.1543 3880.3 2
174.1275 3248.5 2
176.1058 2607 1
179.0616 3804.5 2
181.0774 3463.2 2
188.1056 2492 1
204.1014 2100.7 1
324.1474 631693.8 446
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