ACCESSION: MSBNK-Antwerp_Univ-AN119416
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+
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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1246
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$FOCUSED_ION: PRECURSOR_M/Z 437.2275
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 243446.19
MS$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$SPLASH: splash10-000i-0235900000-d71c932fe6d5d2c7800e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.9645 H3NaO4P+ 1 120.9661 -13.38
139.073 CH16O5P+ 3 139.073 0.34
141.088 C6H14NaO2+ 3 141.0886 -4.29
146.981 C2H5NaO4P+ 3 146.9818 -5.15
157.0832 C6H14NaO3+ 3 157.0835 -1.84
158.0861 C8H15OP+ 2 158.0855 4.03
164.9921 C2H7NaO5P+ 4 164.9923 -1.66
203.044 C6H13NaO4P+ 3 203.0444 -1.95
219.0391 C6H13NaO5P+ 5 219.0393 -0.8
221.0546 C6H15NaO5P+ 5 221.0549 -1.47
222.0595 C15H11P+ 3 222.0593 1
237.0492 C6H15NaO6P+ 6 237.0498 -2.93
241.1779 C7H30O6P+ 5 241.1775 2.06
247.0721 C15H12NaO2+ 5 247.073 -3.28
263.0641 C8H17NaO6P+ 6 263.0655 -5.32
319.1257 C12H25NaO6P+ 2 319.1281 -7.56
321.1433 C12H27NaO6P+ 2 321.1437 -1.35
322.1475 C12H28NaO6P+ 3 322.1516 -12.67
337.1388 C12H27NaO7P+ 2 337.1387 0.4
338.1421 C12H28NaO7P+ 3 338.1465 -13.09
393.2039 C18H34O7P+ 2 393.2037 0.7
437.2274 C18H39NaO8P+ 1 437.2275 -0.13
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
120.9645 1296.4 13
139.073 1705.3 17
141.088 608.2 6
146.981 12619.9 127
157.0832 12603.3 127
158.0861 485.2 4
164.9921 1990.3 20
203.044 1570 15
219.0391 9175.6 93
221.0546 10042.9 101
222.0595 543 5
237.0492 16674.8 169
241.1779 405.8 4
247.0721 314.2 3
263.0641 670 6
319.1257 349.1 3
321.1433 4084.6 41
322.1475 385.7 3
337.1388 48185.4 488
338.1421 2481.8 25
393.2039 441.1 4
437.2274 98525.8 999
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