MassBank Record: SM880602



 Tri(butoxyethyl)phosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM880602
RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8806

CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: Tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H39O7P CH$EXACT_MASS: 398.24334 CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: CHEBI 35038 CH$LINK: KEGG C14446 CH$LINK: PUBCHEM CID:6540 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6292
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.456 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 399.2502 MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-052b-9443000000-a73e1feee50bc40ddeb8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 4.05 55.0544 C4H7+ 1 55.0542 3.6 57.0701 C4H9+ 1 57.0699 3.15 59.0493 C3H7O+ 1 59.0491 2.64 83.0855 C6H11+ 1 83.0855 0.15 89.0598 C4H9O2+ 1 89.0597 0.77 98.9842 H4O4P+ 1 98.9842 0.03 101.0961 C6H13O+ 1 101.0961 0.02 124.9998 C2H6O4P+ 1 124.9998 0.02 143.0104 C2H8O5P+ 1 143.0104 -0.01 145.1228 C8H17O2+ 1 145.1223 3.45 151.0157 C4H8O4P+ 1 151.0155 1.57 169.026 C4H10O5P+ 1 169.026 -0.24 199.073 C6H16O5P+ 1 199.073 0.12 225.0886 C8H18O5P+ 1 225.0886 0.06 243.0993 C8H20O6P+ 1 243.0992 0.31 255.1358 C10H24O5P+ 1 255.1356 0.65 299.1619 C12H28O6P+ 1 299.1618 0.43 343.188 C14H32O7P+ 1 343.188 -0.19 399.2508 C18H40O7P+ 1 399.2506 0.47 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 53.0388 600191.8 12 55.0544 18882920 383 57.0701 49134664 999 59.0493 3910319.5 79 83.0855 12139197 246 89.0598 450968.7 9 98.9842 14932583 303 101.0961 12755618 259 124.9998 3528435.2 71 143.0104 6689065.5 136 145.1228 95874.8 1 151.0157 102165.7 2 169.026 124308.8 2 199.073 32104290 652 225.0886 1057697.1 21 243.0993 1032410.7 20 255.1358 210336.1 4 299.1619 46682764 949 343.188 176916.2 3 399.2508 35219552 716 //