ACCESSION: MSBNK-Eawag_Additional_Specs-ET080305
RECORD_TITLE: LID_265.1546_9.2; LC-ESI-QFT; MS2; CE: 75; 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 803
CH$NAME: LID_265.1546_9.2
CH$NAME: 2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H20N2O3
CH$EXACT_MASS: 264.1474
CH$SMILES: O=C(Nc1c(C)cccc1C(=O)O)CN(CC)CC
CH$IUPAC: InChI=1S/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)
CH$LINK: PUBCHEM
CID:19938477
CH$LINK: INCHIKEY
ADEUTXKFSFCDGG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14247648
CH$LINK: COMPTOX
DTXSID40891590
AC$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 75 (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$CHROMATOGRAPHY: RETENTION_TIME 9.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0598
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547
MS$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-9000000000-8ae5397c7673e23b2e69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.38
55.0544 C4H7+ 1 55.0542 2.79
57.0699 C4H9+ 1 57.0699 0.93
58.0652 C3H8N+ 1 58.0651 1.62
59.0493 C3H7O+ 1 59.0491 2.18
67.0542 C5H7+ 1 67.0542 0.2
69.07 C5H9+ 1 69.0699 1.35
72.0446 C3H6NO+ 1 72.0444 2.63
73.0286 C3H5O2+ 1 73.0284 2.25
79.0544 C6H7+ 1 79.0542 2.07
81.0698 C6H9+ 1 81.0699 -0.45
86.0965 C5H12N+ 1 86.0964 0.98
87.0443 C4H7O2+ 1 87.0441 2.8
91.0544 C7H7+ 1 91.0542 1.46
93.0697 C7H9+ 1 93.0699 -1.58
95.0495 C6H7O+ 1 95.0491 4.09
95.0858 C7H11+ 1 95.0855 2.35
100.076 C5H10NO+ 1 100.0757 3.19
105.0698 C8H9+ 1 105.0699 -0.35
107.0858 C8H11+ 1 107.0855 2.55
119.0859 C9H11+ 1 119.0855 3.13
121.1008 C9H13+ 1 121.1012 -3.36
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0178 4355.3 15
55.0544 3380.2 11
57.0699 3215.1 11
58.0652 60357.6 212
59.0493 1877.7 6
67.0542 2103.6 7
69.07 1487.9 5
72.0446 9105.5 32
73.0286 1683.2 5
79.0544 3552.4 12
81.0698 1986 6
86.0965 284226.8 999
87.0443 933.5 3
91.0544 4891.9 17
93.0697 1731.3 6
95.0495 1552.9 5
95.0858 1947.7 6
100.076 1040.5 3
105.0698 2798.2 9
107.0858 1653.5 5
119.0859 1239.9 4
121.1008 909.4 3
//
