ACCESSION: MSBNK-Antwerp_Univ-AN119401
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 5eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1338
AC$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 557954.81
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$SPLASH: splash10-014i-0133900000-500aed00d1fb58d61d6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0547 C4H7+ 1 55.0542 8.96
  57.0331 C3H5O+ 1 57.0335 -6.12
  57.0707 C4H9+ 1 57.0699 15.11
  59.0499 C3H7O+ 1 59.0491 13.1
  69.0694 C5H9+ 1 69.0699 -6.33
  71.0482 C4H7O+ 1 71.0491 -12.94
  73.0653 C4H9O+ 1 73.0648 6.78
  81.0705 C6H9+ 1 81.0699 7.71
  83.0856 C6H11+ 1 83.0855 1.14
  89.0603 C4H9O2+ 1 89.0597 6.36
  98.9839 H4O4P+ 1 98.9842 -2.8
  101.0961 C6H13O+ 1 101.0961 -0.06
  125.0002 C2H6O4P+ 2 124.9998 2.66
  143.0103 C2H8O5P+ 2 143.0104 -0.4
  151.0145 C4H8O4P+ 2 151.0155 -6.26
  155.0102 C3H8O5P+ 2 155.0104 -1.14
  169.0259 C4H10O5P+ 2 169.026 -0.86
  171.1382 C10H19O2+ 2 171.138 1.37
  187.0353 C4H12O6P+ 3 187.0366 -6.76
  197.0572 C6H14O5P+ 2 197.0573 -0.79
  199.0733 C6H16O5P+ 2 199.073 1.42
  200.0771 C13H13P+ 2 200.0749 11.04
  215.0683 C6H16O6P+ 2 215.0679 1.69
  225.0885 C8H18O5P+ 2 225.0886 -0.8
  241.0827 C8H18O6P+ 3 241.0836 -3.55
  243.0995 C8H20O6P+ 2 243.0992 1.41
  244.104 C15H17OP+ 3 244.1012 11.79
  255.0985 C9H20O6P+ 3 255.0992 -2.62
  297.1465 C12H26O6P+ 1 297.1462 1.18
  298.1497 C12H27O6P+ 1 298.154 -14.48
  299.1623 C12H28O6P+ 1 299.1618 1.82
  300.1661 C12H29O6P+ 1 300.1696 -11.86
  315.1574 C12H28O7P+ 1 315.1567 2.29
  316.1612 C12H29O7P+ 1 316.1645 -10.67
  325.1788 C14H30O6P+ 2 325.1775 4.24
  343.1889 C14H32O7P+ 1 343.188 2.46
  344.1921 C14H33O7P+ 1 344.1958 -10.87
  359.1825 C14H32O8P+ 1 359.1829 -1.06
  397.2353 C18H38O7P+ 1 397.235 0.8
  398.2387 C18H39O7P+ 1 398.2428 -10.28
  415.2459 C18H40O8P+ 1 415.2455 0.88
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.0547 6040.5 24
  57.0331 407.4 1
  57.0707 7202 28
  59.0499 1026.1 4
  69.0694 502.4 2
  71.0482 1065.5 4
  73.0653 450.1 1
  81.0705 489.8 1
  83.0856 3446.6 13
  89.0603 249.8 1
  98.9839 3949 15
  101.0961 3356.6 13
  125.0002 2732 10
  143.0103 10450.5 41
  151.0145 441.6 1
  155.0102 447.8 1
  169.0259 1193.7 4
  171.1382 482.7 1
  187.0353 406.4 1
  197.0572 2891 11
  199.0733 29925.8 119
  200.0771 840.4 3
  215.0683 1242.3 4
  225.0885 3483.7 13
  241.0827 255 1
  243.0995 31941.2 127
  244.104 1000.5 4
  255.0985 1362.4 5
  297.1465 34129 136
  298.1497 1801.6 7
  299.1623 34126.7 136
  300.1661 1841.3 7
  315.1574 28523.2 114
  316.1612 1065.1 4
  325.1788 288 1
  343.1889 19275.1 77
  344.1921 1295.6 5
  359.1825 536.4 2
  397.2353 29225.2 117
  398.2387 2519.5 10
  415.2459 249366.2 999
//