ACCESSION: MSBNK-Eawag_Additional_Specs-ET120004
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$SPLASH: splash10-00dj-0910000000-280a882b1a11fbce3d14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0545 C5H7+ 1 67.0542 3.78
69.07 C5H9+ 1 69.0699 2.51
78.0464 C6H6+ 1 78.0464 -0.15
79.0543 C6H7+ 1 79.0542 0.42
81.0699 C6H9+ 1 81.0699 0.04
83.0854 C6H11+ 1 83.0855 -0.92
91.0542 C7H7+ 1 91.0542 -0.62
93.07 C7H9+ 1 93.0699 1
107.0492 C7H7O+ 1 107.0491 0.27
107.0855 C8H11+ 1 107.0855 -0.06
109.0646 C7H9O+ 1 109.0648 -1.48
119.0854 C9H11+ 1 119.0855 -1.32
121.0647 C8H9O+ 1 121.0648 -0.84
132.0572 C9H8O+ 1 132.057 1.69
133.0651 C9H9O+ 1 133.0648 2.09
135.0804 C9H11O+ 1 135.0804 -0.01
138.1281 C9H16N+ 1 138.1277 2.35
145.0644 C10H9O+ 1 145.0648 -2.49
147.0804 C10H11O+ 1 147.0804 -0.21
158.0725 C11H10O+ 1 158.0726 -0.55
159.0804 C11H11O+ 1 159.0804 -0.07
161.0957 C11H13O+ 1 161.0961 -2.43
163.0989 C10H13NO+ 1 163.0992 -1.81
164.107 C10H14NO+ 1 164.107 0.18
173.096 C12H13O+ 1 173.0961 -0.36
174.1042 C12H14O+ 1 174.1039 1.57
183.1171 C14H15+ 1 183.1168 1.33
187.112 C13H15O+ 1 187.1117 1.33
215.143 C15H19O+ 1 215.143 -0.1
246.1851 C16H24NO+ 1 246.1852 -0.49
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
67.0545 79938.6 9
69.07 323874.2 37
78.0464 38567.4 4
79.0543 356562.8 41
81.0699 545059.2 63
83.0854 36326.6 4
91.0542 356032.5 41
93.07 208723.9 24
107.0492 47290.7 5
107.0855 555796.8 64
109.0646 96575.4 11
119.0854 38166.7 4
121.0647 8604248 999
132.0572 197017.6 22
133.0651 27027.5 3
135.0804 556576.6 64
138.1281 210470.9 24
145.0644 92022 10
147.0804 5533962.5 642
149.0844 154916.0156 17
158.0725 120693.9 14
159.0804 1452195.2 168
161.0957 127337 14
163.0989 106058.2 12
164.107 334372.8 38
173.096 1889849.1 219
174.1042 29424.3 3
183.1171 161067.5 18
187.112 138012.7 16
215.143 2193832.2 254
246.1851 310773 36
//
