ACCESSION: MSBNK-Antwerp_Univ-AN119406
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 30eV; R=7000; [M+H]+
DATE: 2021.08.11
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 1194
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate
CH$NAME: Bis(2-butoxyethyl) 3-hydroxyl-2-butoxyethyl phosphate
CH$NAME: bis(2-butoxyethyl) 2-(3-hydroxybutoxy)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H39O8P
CH$EXACT_MASS: 414.2383
CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCC(C)O
CH$IUPAC: InChI=1S/C18H39O8P/c1-4-6-9-21-12-15-24-27(20,25-16-13-22-10-7-5-2)26-17-14-23-11-8-18(3)19/h18-19H,4-17H2,1-3H3
CH$LINK: PUBCHEM
CID:134818028
CH$LINK: INCHIKEY
ZYWDPVGRFHQPGL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77494176
AC$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 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1461
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min
MS$FOCUSED_ION: BASE_PEAK 415.2481
MS$FOCUSED_ION: PRECURSOR_M/Z 415.2455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 197963.72
MS$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$SPLASH: splash10-0a4i-9100000000-7970f2db244bcee11148
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0392 C4H5+ 1 53.0386 12.66
55.0546 C4H7+ 1 55.0542 6.05
57.0702 C4H9+ 1 57.0699 5.25
59.0494 C3H7O+ 1 59.0491 3.66
69.0699 C5H9+ 1 69.0699 0.82
71.0491 C4H7O+ 1 71.0491 -1.27
73.0648 C4H9O+ 1 73.0648 0.35
80.9735 H2O3P+ 1 80.9736 -1.87
81.0694 C6H9+ 1 81.0699 -6.35
83.0855 C6H11+ 1 83.0855 -0.09
98.9839 H4O4P+ 1 98.9842 -2.44
101.0955 C6H13O+ 1 101.0961 -6.08
122.9834 C2H4O4P+ 1 122.9842 -6.32
124.9995 C2H6O4P+ 2 124.9998 -2.21
140.9943 C2H6O5P+ 2 140.9947 -3.42
143.0098 C2H8O5P+ 2 143.0104 -3.85
144.0155 C9H5P+ 2 144.0123 21.68
151.0156 C4H8O4P+ 2 151.0155 0.95
155.0092 C3H8O5P+ 2 155.0104 -7.58
187.0371 C4H12O6P+ 2 187.0366 2.43
199.0738 C6H16O5P+ 2 199.073 4.2
243.0983 C8H20O6P+ 3 243.0992 -3.75
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0392 371.4 6
55.0546 56452.3 999
57.0702 50700.7 897
59.0494 3075.6 54
69.0699 1598.3 28
71.0491 5702.3 100
73.0648 4691.1 83
80.9735 460.1 8
81.0694 2379.4 42
83.0855 5559 98
98.9839 29369.2 519
101.0955 941 16
122.9834 246.9 4
124.9995 9991.1 176
140.9943 205.4 3
143.0098 8472.2 149
144.0155 224.5 3
151.0156 560.9 9
155.0092 749.6 13
187.0371 608.5 10
199.0738 1385.5 24
243.0983 824.1 14
//
