ACCESSION: MSBNK-Eawag_Additional_Specs-ET120606
RECORD_TITLE: NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1206
CH$NAME: NVE_247.1330_17.3
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H18O3
CH$EXACT_MASS: 246.1256
CH$SMILES: COC1=CC=C(C=C1)C(C(O)=O)C1=CCCCC1
CH$IUPAC: InChI=1S/C15H18O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h5,7-10,14H,2-4,6H2,1H3,(H,16,17)
CH$LINK: INCHIKEY
QSIOKMFRNDBUFC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30891600
CH$LINK: PUBCHEM
CID:14227015
AC$INSTRUMENT: Q Exactive Plus 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 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1329
MS$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: splash10-052f-9600000000-b000648d8c9d06f4769a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.01
55.0179 C3H3O+ 1 55.0178 0.16
55.0543 C4H7+ 1 55.0542 0.42
57.0336 C3H5O+ 1 57.0335 2.08
57.0698 C4H9+ 1 57.0699 -0.82
59.0491 C3H7O+ 1 59.0491 -0.36
67.0543 C5H7+ 1 67.0542 0.5
69.0697 C5H9+ 1 69.0699 -2.12
79.0541 C6H7+ 1 79.0542 -1.48
81.0699 C6H9+ 1 81.0699 0.29
91.0543 C7H7+ 1 91.0542 0.59
93.0699 C7H9+ 1 93.0699 0.68
94.0413 C6H6O+ 1 94.0413 -0.28
95.0492 C6H7O+ 1 95.0491 0.3
95.0856 C7H11+ 1 95.0855 0.98
98.0968 C6H12N+ 1 98.0964 4.02
103.054 C8H7+ 1 103.0542 -2.39
105.0333 C7H5O+ 1 105.0335 -1.34
105.0449 C6H5N2+ 1 105.0447 1.29
105.0699 C8H9+ 1 105.0699 0.41
107.0853 C8H11+ 1 107.0855 -1.74
109.0648 C7H9O+ 1 109.0648 0.35
115.0542 C9H7+ 1 115.0542 -0.06
117.0702 C9H9+ 1 117.0699 2.68
119.0858 C9H11+ 1 119.0855 2.46
121.0647 C8H9O+ 1 121.0648 -0.84
129.07 C10H9+ 1 129.0699 1.19
131.0858 C10H11+ 1 131.0855 2.01
133.0646 C9H9O+ 1 133.0648 -1.29
137.0595 C8H9O2+ 1 137.0597 -1.5
143.0857 C11H11+ 1 143.0855 1.49
144.0571 C10H8O+ 1 144.057 0.72
159.0805 C11H11O+ 1 159.0804 0.43
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.0386 4525 214
55.0179 1619.5 76
55.0543 6000.3 284
57.0336 776.7 36
57.0698 1245.2 59
59.0491 3330.3 158
67.0543 5985.4 284
69.0697 1470.5 69
79.0541 6562 311
81.0699 4239.4 201
91.0543 21052 999
93.0699 5915.2 280
94.0413 11411.2 541
95.0492 7930.5 376
95.0856 1442.7 68
98.0968 970 46
103.054 1974.3 93
105.0333 935 44
105.0449 5028.6 238
105.0699 7040 334
107.0853 1154.1 54
109.0648 9119.6 432
115.0542 1448.7 68
117.0702 3662.1 173
119.0858 1066.2 50
121.0647 12200.6 578
129.07 1997.8 94
131.0858 1319.1 62
133.0646 1022.5 48
137.0595 4626 219
143.0857 1199.5 56
144.0571 1417.9 67
159.0805 3582 169
//
