ACCESSION: MSBNK-Antwerp_Univ-AN119403
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1485
AC$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 294272.37
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$SPLASH: splash10-052e-9851000000-a1f900629444214786d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0391 C4H5+ 1 53.0386 8.93
  55.0548 C4H7+ 1 55.0542 10.87
  57.0705 C4H9+ 1 57.0699 10.97
  59.0496 C3H7O+ 1 59.0491 8.19
  63.0441 C2H7O2+ 1 63.0441 1.47
  69.0704 C5H9+ 1 69.0699 7.45
  71.0495 C4H7O+ 1 71.0491 5.71
  73.0652 C4H9O+ 1 73.0648 5.18
  79.0545 C6H7+ 1 79.0542 3.33
  80.9732 H2O3P+ 1 80.9736 -5.45
  81.0703 C6H9+ 1 81.0699 4.97
  83.0858 C6H11+ 1 83.0855 3.85
  89.059 C4H9O2+ 1 89.0597 -7.91
  98.9847 H4O4P+ 1 98.9842 5.37
  99.0805 C6H11O+ 1 99.0804 0.27
  101.0964 C6H13O+ 1 101.0961 2.62
  117.0905 C6H13O2+ 1 117.091 -4.41
  124.9998 C2H6O4P+ 2 124.9998 -0.28
  140.9945 C2H6O5P+ 2 140.9947 -1.79
  143.0106 C2H8O5P+ 2 143.0104 1.44
  145.1233 C8H17O2+ 2 145.1223 6.51
  153.0311 C4H10O4P+ 2 153.0311 -0.47
  155.0099 C3H8O5P+ 2 155.0104 -3.23
  169.026 C4H10O5P+ 2 169.026 -0.06
  187.0365 C4H12O6P+ 2 187.0366 -0.35
  197.058 C6H14O5P+ 2 197.0573 3.15
  199.0736 C6H16O5P+ 2 199.073 2.83
  200.0767 C13H13P+ 2 200.0749 8.59
  215.0671 C6H16O6P+ 3 215.0679 -3.79
  225.0883 C8H18O5P+ 3 225.0886 -1.51
  241.0837 C8H18O6P+ 2 241.0836 0.72
  243.0998 C8H20O6P+ 2 243.0992 2.63
  244.1008 C15H17OP+ 1 244.1012 -1.56
  255.0987 C9H20O6P+ 3 255.0992 -2.11
  297.1466 C12H26O6P+ 1 297.1462 1.38
  298.1484 C12H27O6P+ 2 298.154 -18.67
  299.1624 C12H28O6P+ 1 299.1618 1.87
  300.1643 C12H29O6P+ 1 300.1696 -17.86
  315.1577 C12H28O7P+ 1 315.1567 3.23
  341.1713 C14H30O7P+ 1 341.1724 -2.99
  343.1876 C14H32O7P+ 1 343.188 -1.29
  344.1926 C14H33O7P+ 1 344.1958 -9.28
  353.2066 C16H34O6P+ 1 353.2088 -6
  355.1911 C15H32O7P+ 1 355.188 8.81
  397.2352 C18H38O7P+ 1 397.235 0.48
  398.2363 C18H39O7P+ 1 398.2428 -16.2
  415.2456 C18H40O8P+ 1 415.2455 0.18
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.0391 254.1 7
  55.0548 27382.5 762
  57.0705 27035.8 753
  59.0496 2988.2 83
  63.0441 283 7
  69.0704 1869.6 52
  71.0495 5658.5 157
  73.0652 2761.4 76
  79.0545 205.7 5
  80.9732 555.8 15
  81.0703 2672.4 74
  83.0858 13360.3 372
  89.059 252.2 7
  98.9847 16156.7 450
  99.0805 916.9 25
  101.0964 7923.9 220
  117.0905 583.6 16
  124.9998 7304.9 203
  140.9945 316.9 8
  143.0106 30070.4 837
  145.1233 374.1 10
  153.0311 392.7 10
  155.0099 2632.1 73
  169.026 2252.2 62
  187.0365 1772.6 49
  197.058 4778.9 133
  199.0736 35866 999
  200.0767 638.4 17
  215.0671 960.7 26
  225.0883 2023.2 56
  241.0837 564.3 15
  243.0998 34667.5 965
  244.1008 1274 35
  255.0987 1936.1 53
  297.1466 14506.1 404
  298.1484 424.9 11
  299.1624 8237 229
  300.1643 416.9 11
  315.1577 4466.3 124
  341.1713 367.2 10
  343.1876 5056.4 140
  344.1926 223.6 6
  353.2066 209.9 5
  355.1911 265.1 7
  397.2352 2830.1 78
  398.2363 294.1 8
  415.2456 2529.7 70
//