ACCESSION: MSBNK-Antwerp_Univ-AN119404
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 20eV; 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1449
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$FOCUSED_ION: PRECURSOR_INTENSITY 285933.27
MS$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$SPLASH: splash10-0a4i-9410000000-dfe03c67150fbbda20f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0546 C4H7+ 1 55.0542 6.63
57.0702 C4H9+ 1 57.0699 5.12
59.0493 C3H7O+ 1 59.0491 3.15
69.07 C5H9+ 1 69.0699 2.46
71.0494 C4H7O+ 1 71.0491 3.49
73.0646 C4H9O+ 1 73.0648 -2.32
75.0447 C3H7O2+ 1 75.0441 9.25
81.07 C6H9+ 1 81.0699 1.57
83.0852 C6H11+ 1 83.0855 -3.44
89.0601 C4H9O2+ 1 89.0597 4.39
98.984 H4O4P+ 1 98.9842 -1.95
101.0959 C6H13O+ 1 101.0961 -1.99
117.0889 C6H13O2+ 1 117.091 -18
124.9996 C2H6O4P+ 2 124.9998 -2
140.995 C2H6O5P+ 2 140.9947 1.87
143.0099 C2H8O5P+ 2 143.0104 -3.09
151.0158 C4H8O4P+ 2 151.0155 2.16
153.0297 C4H10O4P+ 2 153.0311 -9.01
155.0106 C3H8O5P+ 2 155.0104 1.59
156.0109 C10H5P+ 1 156.0123 -9.31
169.025 C4H10O5P+ 2 169.026 -6.32
187.0353 C4H12O6P+ 3 187.0366 -6.76
197.0572 C6H14O5P+ 2 197.0573 -0.69
199.073 C6H16O5P+ 2 199.073 0.28
200.0759 C13H13P+ 2 200.0749 4.8
215.0653 C6H16O6P+ 3 215.0679 -11.87
225.0877 C8H18O5P+ 3 225.0886 -3.97
241.082 C8H18O6P+ 3 241.0836 -6.26
243.099 C8H20O6P+ 3 243.0992 -0.82
244.1036 C15H17OP+ 3 244.1012 10.03
255.0978 C9H20O6P+ 3 255.0992 -5.6
297.1458 C12H26O6P+ 1 297.1462 -1.34
298.1489 C12H27O6P+ 1 298.154 -17.06
299.1622 C12H28O6P+ 1 299.1618 1.37
315.1567 C12H28O7P+ 1 315.1567 -0.13
343.1883 C14H32O7P+ 1 343.188 0.8
415.2418 C18H40O8P+ 1 415.2455 -8.92
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
55.0546 55206 999
57.0702 44750.8 809
59.0493 4797.2 86
69.07 1603.2 29
71.0494 7993.2 144
73.0646 3356.6 60
75.0447 200.4 3
81.07 5603.1 101
83.0852 14719.3 266
89.0601 888.5 16
98.984 26135.6 472
101.0959 7506.4 135
117.0889 590.7 10
124.9996 13184.7 238
140.995 478.2 8
143.0099 29627.5 536
151.0158 343.5 6
153.0297 734.1 13
155.0106 2259.7 40
156.0109 299.8 5
169.025 1426.7 25
187.0353 1069.5 19
197.0572 1976.1 35
199.073 18256.5 330
200.0759 337.8 6
215.0653 300.6 5
225.0877 796.3 14
241.082 378.2 6
243.099 14883.7 269
244.1036 469.3 8
255.0978 874.7 15
297.1458 4630.7 83
298.1489 676.1 12
299.1622 1512.5 27
315.1567 586.2 10
343.1883 429.1 7
415.2418 250.8 4
//
