ACCESSION: MSBNK-Eawag_Additional_Specs-ET181104
RECORD_TITLE: SPI_256.2273_14.6; LC-ESI-QFT; MS2; CE: 60; 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 1811
CH$NAME: SPI_256.2273_14.6
CH$NAME: N-depropylspiroxamine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H29NO2
CH$EXACT_MASS: 255.2198
CH$SMILES: CCNCC1COC2(CCC(CC2)C(C)(C)C)O1
CH$IUPAC: InChI=1S/C15H29NO2/c1-5-16-10-13-11-17-15(18-13)8-6-12(7-9-15)14(2,3)4/h12-13,16H,5-11H2,1-4H3
CH$LINK: INCHIKEY
AUYSPPNVFQBFHX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00891576
CH$LINK: PUBCHEM
CID:102298117
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 14.4 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 256.2271
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$SPLASH: splash10-0udi-7900000000-b777c447451542c6c9db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.88
56.0495 C3H6N+ 1 56.0495 1.15
57.0699 C4H9+ 1 57.0699 0.41
58.0652 C3H8N+ 1 58.0651 0.76
60.0807 C3H10N+ 1 60.0808 -1.93
69.0698 C5H9+ 1 69.0699 -1.26
74.0964 C4H12N+ 1 74.0964 -0.75
83.0854 C6H11+ 1 83.0855 -1.65
84.0808 C5H10N+ 1 84.0808 0.29
89.0597 C4H9O2+ 1 89.0597 -0.07
91.0541 C7H7+ 1 91.0542 -0.95
94.065 C6H8N+ 1 94.0651 -1.02
102.0914 C5H12NO+ 1 102.0913 0.49
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
55.0543 961 6
56.0495 6493.8 42
57.0699 4315.9 28
58.0652 73257 478
60.0807 1326.4 8
69.0698 1255.5 8
74.0964 5595 36
83.0854 1066.3 6
84.0808 19647.5 128
89.0597 3659.8 23
91.0541 1260.1 8
94.065 3426 22
102.0914 152949.2 999
//
