ACCESSION: MSBNK-Eawag_Additional_Specs-ET160301
RECORD_TITLE: PRI_175.0866_12.2; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 1603
CH$NAME: PRI_175.0866_12.2
CH$NAME: 8-Amino-6-methoxyquinoline
CH$NAME: 6-methoxyquinolin-8-amine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C10H10N2O
CH$EXACT_MASS: 174.0793
CH$SMILES: COC1=CC2=CC=CN=C2C(N)=C1
CH$IUPAC: InChI=1S/C10H10N2O/c1-13-8-5-7-3-2-4-12-10(7)9(11)6-8/h2-6H,11H2,1H3
CH$LINK: CAS
96-69-5
CH$LINK: PUBCHEM
CID:7023
CH$LINK: INCHIKEY
YGGTVPCTAKYCSQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6756
CH$LINK: COMPTOX
DTXSID30237983
AC$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 160-0.41mz or 15 (mz>350) nominal units
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$CHROMATOGRAPHY: RETENTION_TIME 12.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 175.0866
MS$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: splash10-001i-0900000000-6da7dc5fde3f28dc5800
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 1 59.0491 1.67
73.0648 C4H9O+ 1 73.0648 0.67
79.0415 C5H5N+ 1 79.0417 -1.53
80.0498 C5H6N+ 1 80.0495 3.43
91.0542 C7H7+ 1 91.0542 -0.84
95.049 C6H7O+ 1 95.0491 -2.01
103.0543 C8H7+ 1 103.0542 0.32
104.0494 C7H6N+ 1 104.0495 -0.53
105.0573 C7H7N+ 1 105.0573 0.47
108.0443 C6H6NO+ 1 108.0444 -0.46
111.0315 C5H5NO2+ 1 111.0315 0.09
117.057 C8H7N+ 1 117.0573 -2.48
119.0606 C7H7N2+ 1 119.0604 1.89
128.0496 C9H6N+ 1 128.0495 1.21
130.0652 C9H8N+ 1 130.0651 0.65
131.0604 C8H7N2+ 1 131.0604 0.5
132.0682 C8H8N2+ 1 132.0682 -0.15
133.0519 C8H7NO+ 1 133.0522 -2.22
134.06 C8H8NO+ 1 134.06 -0.23
143.0602 C9H7N2+ 1 143.0604 -1.29
144.0448 C9H6NO+ 1 144.0444 2.71
144.0682 C9H8N2+ 1 144.0682 -0.21
145.0759 C9H9N2+ 1 145.076 -0.72
159.0555 C9H7N2O+ 1 159.0553 1.01
160.0631 C9H8N2O+ 1 160.0631 -0.21
175.0865 C10H11N2O+ 1 175.0866 -0.45
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
59.0492 6634.6 2
73.0648 7802 3
79.0415 11989.2 5
80.0498 2848.3 1
91.0542 7762.7 3
95.049 3415.4 1
103.0543 2869.3 1
104.0494 16892.2 7
105.0573 36630.2 16
108.0443 2660.6 1
111.0315 9534.9 4
117.057 21649.5 9
119.0606 2391.8 1
128.0496 2294.7 1
130.0652 12507.3 5
131.0604 746735.8 326
132.0682 2283011.8 999
133.0519 3033.4 1
134.06 10388.9 4
143.0602 18828 8
144.0448 11580 5
144.0682 75605.5 33
145.0759 15069 6
159.0555 2717 1
160.0631 156244.3 68
175.0865 113392.8 49
//
