ACCESSION: MSBNK-Eawag_Additional_Specs-ET120001
RECORD_TITLE: NVE_264.1959_12.6; LC-ESI-QFT; MS2; CE: 15-90; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1200
CH$NAME: NVE_264.1959_12.6
CH$NAME: N-desmethylvenlafaxine
CH$NAME: 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C16H25NO2
CH$EXACT_MASS: 263.1885
CH$SMILES: CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1
CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
CH$LINK: CAS
149289-30-5
CH$LINK: CHEBI
83525
CH$LINK: PUBCHEM
CID:3501942
CH$LINK: INCHIKEY
MKAFOJAJJMUXLW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2741972
CH$LINK: COMPTOX
DTXSID20881050
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$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 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1957
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958
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$SPLASH: splash10-00dl-5900000000-8510c2654ac94f93ec56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0388 C5H5+ 1 65.0386 3.74
67.0544 C5H7+ 1 67.0542 2.73
69.0701 C5H9+ 1 69.0699 2.8
78.0464 C6H6+ 1 78.0464 0.36
79.0543 C6H7+ 1 79.0542 0.67
81.0699 C6H9+ 1 81.0699 0.53
91.0542 C7H7+ 1 91.0542 -0.51
93.0697 C7H9+ 1 93.0699 -2.01
95.0491 C6H7O+ 1 95.0491 -0.54
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0699 C8H9+ 1 105.0699 -0.25
106.0414 C7H6O+ 1 106.0413 0.41
107.0491 C7H7O+ 1 107.0491 -0.01
107.0853 C8H11+ 1 107.0855 -1.74
109.0647 C7H9O+ 1 109.0648 -0.75
115.0541 C9H7+ 1 115.0542 -0.84
116.0618 C9H8+ 1 116.0621 -1.91
117.0698 C9H9+ 1 117.0699 -0.31
119.0492 C8H7O+ 1 119.0491 0.33
119.0604 C7H7N2+ 1 119.0604 0.46
119.0856 C9H11+ 1 119.0855 0.61
121.0647 C8H9O+ 1 121.0648 -0.92
123.0809 C8H11O+ 1 123.0804 3.4
128.062 C10H8+ 1 128.0621 -0.17
129.0698 C10H9+ 1 129.0699 -0.44
131.0491 C9H7O+ 1 131.0491 -0.39
132.0569 C9H8O+ 1 132.057 -0.2
133.065 C9H9O+ 1 133.0648 1.49
135.0804 C9H11O+ 1 135.0804 -0.31
141.0698 C11H9+ 1 141.0699 -0.69
143.0852 C11H11+ 1 143.0855 -2.56
144.0569 C10H8O+ 1 144.057 -0.39
145.0647 C10H9O+ 1 145.0648 -0.49
146.0728 C10H10O+ 1 146.0726 1.33
147.0804 C10H11O+ 1 147.0804 -0.62
148.0754 C9H10NO+ 1 148.0757 -1.83
149.0839 C9H11NO+ 1 149.0835 2.78
155.0851 C12H11+ 1 155.0855 -2.75
158.0726 C11H10O+ 1 158.0726 0.02
159.0805 C11H11O+ 1 159.0804 0.05
160.088 C11H12O+ 1 160.0883 -1.91
161.0957 C11H13O+ 1 161.0961 -2.37
172.0882 C12H12O+ 1 172.0883 -0.44
173.096 C12H13O+ 1 173.0961 -0.7
174.1033 C12H14O+ 1 174.1039 -3.54
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
65.0388 400221.8 59
67.0544 161485.7 23
69.0701 134677.9 20
77.0386 119352.125 17
78.0464 682039.8 101
79.0543 1134815.5 168
81.0699 698654.1 103
91.0542 5516576 819
93.0697 220677.9 32
95.0491 1247746.8 185
103.0542 177699.0938 26
104.0621 154713.3281 22
105.0447 264506.9 39
105.0699 315008 46
106.0414 214599 31
107.0491 510567.9 75
107.0853 27393.9 4
109.0647 258454.5 38
115.0541 1002615.4 148
116.0618 279951.6 41
117.0698 412526.5 61
119.0492 59192.3 8
119.0604 84705 12
119.0856 176881.1 26
121.0647 6725512.5 999
123.0809 16932 2
128.062 308966.6 45
129.0698 247604.2 36
131.0491 318323.1 47
132.0569 680880.9 101
133.065 76835.3 11
134.06 277206.5 41
135.0804 311018.9 46
141.0698 227468.9 33
143.0852 20732.2 3
144.0569 393630.8 58
145.0647 281662.9 41
146.0728 89473.7 13
147.0804 825681.6 122
148.0754 216115.5 32
149.0839 132309.8 19
155.06 120248.5391 17
155.0851 20379.1 3
158.0726 639424.4 94
159.0805 355727.8 52
160.088 16136.1 2
161.0957 25058.7 3
172.0882 21526.9 3
173.096 237246.7 35
174.1033 24537.5 3
//
