MassBank Record: UF418604



 Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF418604
RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4186

CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: Tris(1-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H39O7P CH$EXACT_MASS: 398.2433 CH$SMILES: CCCCOC(C)OP(=O)(OC(C)OCCCC)OC(C)OCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-7-10-13-20-16(4)23-26(19,24-17(5)21-14-11-8-2)25-18(6)22-15-12-9-3/h16-18H,7-15H2,1-6H3 CH$LINK: PUBCHEM CID:23461823 CH$LINK: INCHIKEY BGNTUSKZDOUZCZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15212936
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 27.217 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 399.2513 MS$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 2.2.1
PK$SPLASH: splash10-0gz0000000-1793ec6a8c39ac23c421 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 98.9842 H4O4P+ 1 98.9842 0.22 101.0962 C6H13O+ 1 101.0961 0.63 143.0109 C2H8O5P+ 1 143.0104 3.81 199.0736 C6H16O5P+ 1 199.073 3 225.0892 C8H18O5P+ 1 225.0886 2.66 243.1003 C8H20O6P+ 1 243.0992 4.4 299.1628 C12H28O6P+ 1 299.1618 3.29 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 98.9842 5227.3 4 101.0962 10706.8 8 143.0109 19137.8 15 199.0736 587018.6 473 225.0892 20089.7 16 243.1003 17757.9 14 299.1628 1239326.8 999 //