MassBank Record: MSBNK-Antwerp_Univ-AN118007
ACCESSION: MSBNK-Antwerp_Univ-AN118007
RECORD_TITLE: Tris(2-butoxyethyl) phosphate; LC-ESI-QTOF; MS2; CE: 35eV; R=7000; [M+H]+
DATE: 2021.08.09
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1180
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Tris(2-butoxyethyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H39O7P
CH$EXACT_MASS: 398.2433
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
CH$LINK: COMPTOX
DTXSID5021758
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1234
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.115 min
MS$FOCUSED_ION: BASE_PEAK 149.0236
MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9565.03
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1
PK$SPLASH: splash10-0a4i-9000000000-b38455ad468a5ac1fdb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.055 C4H7+ 1 55.0542 13.21
57.0705 C4H9+ 1 57.0699 11.75
59.0485 C3H7O+ 1 59.0491 -10.23
80.9724 H2O3P+ 1 80.9736 -15.1
98.9844 H4O4P+ 1 98.9842 1.88
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
55.055 1316.3 272
57.0705 4822.8 999
59.0485 461.4 95
80.9724 400.6 82
98.9844 1134.1 234
//