ACCESSION: MSBNK-Antwerp_Univ-AN119402
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1472
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 437.2308
MS$FOCUSED_ION: PRECURSOR_M/Z 415.2455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 430680.96
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$SPLASH: splash10-0005-4694300000-9e33c9a35817c608ea81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0547 C4H7+ 1 55.0542 9.35
  57.0704 C4H9+ 1 57.0699 9.95
  59.0496 C3H7O+ 1 59.0491 7.89
  63.0441 C2H7O2+ 1 63.0441 0.63
  69.0703 C5H9+ 1 69.0699 6.06
  71.0494 C4H7O+ 1 71.0491 4.2
  73.0652 C4H9O+ 1 73.0648 5.56
  81.0701 C6H9+ 1 81.0699 2.7
  83.0858 C6H11+ 1 83.0855 3.63
  87.0436 C4H7O2+ 1 87.0441 -4.98
  89.0584 C4H9O2+ 1 89.0597 -14.88
  98.9844 H4O4P+ 1 98.9842 2.08
  99.0815 C6H11O+ 1 99.0804 11.06
  101.0961 C6H13O+ 1 101.0961 -0.06
  117.0911 C6H13O2+ 1 117.091 1.14
  119.1056 C6H15O2+ 1 119.1067 -8.47
  125 C2H6O4P+ 2 124.9998 1.04
  143.0107 C2H8O5P+ 2 143.0104 2.05
  144.0146 C9H5P+ 2 144.0123 15.83
  145.1222 C8H17O2+ 2 145.1223 -0.87
  151.0145 C4H8O4P+ 2 151.0155 -6.29
  153.0296 C4H10O4P+ 1 153.0311 -10.13
  155.0101 C3H8O5P+ 2 155.0104 -1.73
  163.132 C8H19O3+ 2 163.1329 -5.17
  169.0267 C4H10O5P+ 2 169.026 3.89
  173.1545 C10H21O2+ 2 173.1536 5.04
  181.0255 C5H10O5P+ 2 181.026 -3.02
  187.0362 C4H12O6P+ 2 187.0366 -2.28
  197.0577 C6H14O5P+ 2 197.0573 1.95
  199.0735 C6H16O5P+ 2 199.073 2.41
  200.077 C13H13P+ 2 200.0749 10.55
  215.0679 C6H16O6P+ 2 215.0679 -0.05
  225.089 C8H18O5P+ 2 225.0886 1.58
  241.0834 C8H18O6P+ 3 241.0836 -0.48
  243.0997 C8H20O6P+ 2 243.0992 2.05
  244.1036 C15H17OP+ 3 244.1012 10
  253.1226 C17H17O2+ 3 253.1223 1.06
  255.0994 C9H20O6P+ 3 255.0992 0.67
  259.0931 C8H20O7P+ 3 259.0941 -3.95
  297.1466 C12H26O6P+ 1 297.1462 1.52
  298.1494 C12H27O6P+ 1 298.154 -15.2
  299.1621 C12H28O6P+ 1 299.1618 1.04
  300.1662 C12H29O6P+ 1 300.1696 -11.49
  315.1573 C12H28O7P+ 1 315.1567 1.7
  316.1601 C12H29O7P+ 1 316.1645 -14.19
  325.1808 C14H30O6P+ 2 325.1775 10.23
  343.1888 C14H32O7P+ 1 343.188 2.23
  344.1916 C14H33O7P+ 1 344.1958 -12.41
  355.1865 C15H32O7P+ 1 355.188 -4.24
  359.1796 C14H32O8P+ 1 359.1829 -9.14
  397.2356 C18H38O7P+ 1 397.235 1.53
  398.2372 C18H39O7P+ 1 398.2428 -14.1
  415.2459 C18H40O8P+ 1 415.2455 0.91
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  55.0547 19844.4 386
  57.0704 13985.1 272
  59.0496 3784.6 73
  63.0441 668.9 13
  69.0703 1112.3 21
  71.0494 3176.2 61
  73.0652 1233.4 24
  81.0701 2877.4 56
  83.0858 7730.6 150
  87.0436 224.9 4
  89.0584 573 11
  98.9844 6959.9 135
  99.0815 468.1 9
  101.0961 5651.9 110
  117.0911 387.3 7
  119.1056 300.6 5
  125 7282.6 141
  143.0107 22960.4 446
  144.0146 730.4 14
  145.1222 291.1 5
  151.0145 297.4 5
  153.0296 599.5 11
  155.0101 1513.6 29
  163.132 302.5 5
  169.0267 2597 50
  173.1545 231.4 4
  181.0255 275.5 5
  187.0362 1401.2 27
  197.0577 7290.5 141
  199.0735 45152.8 878
  200.077 1176.7 22
  215.0679 2285.4 44
  225.089 3607.9 70
  241.0834 896.7 17
  243.0997 51318.5 999
  244.1036 2105 40
  253.1226 475.2 9
  255.0994 2297.9 44
  259.0931 396.1 7
  297.1466 41407.5 806
  298.1494 1984.9 38
  299.1621 30693.6 597
  300.1662 1309.7 25
  315.1573 18825.6 366
  316.1601 1010.5 19
  325.1808 514.9 10
  343.1888 19805.6 385
  344.1916 972.7 18
  355.1865 571 11
  359.1796 396.4 7
  397.2356 18924.5 368
  398.2372 1500.4 29
  415.2459 47624.4 927
//