ACCESSION: MSBNK-Antwerp_Univ-AN111518
RECORD_TITLE: Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 30eV; R=7000; [M+Na]+
DATE: 2021.08.02
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 1115
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Butyryl trihexyl citrate
CH$NAME: trihexyl 2-butanoyloxypropane-1,2,3-tricarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₈H₅₀O₈
CH$EXACT_MASS: 514.3506
CH$SMILES: CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)CCC
CH$IUPAC: InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3
CH$LINK: CAS 82469-79-2
CH$LINK: PUBCHEM CID:133914
CH$LINK: INCHIKEY GWVUTNGDMGTPFE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 118086
CH$LINK: COMPTOX DTXSID0047535

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1246
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 537.3425
MS$FOCUSED_ION: PRECURSOR_M/Z 537.3398
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 119965.77
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$SPLASH: splash10-000j-0016960000-cf3189ea0b9f39120ea2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0168 C3H6NaO4+ 2 129.0158 7.6
  139.0015 C6H3O4+ 2 139.0026 -7.47
  147.0649 C6H11O4+ 2 147.0652 -2.19
  209.1157 C10H18NaO3+ 3 209.1148 4.24
  235.0937 C11H16NaO4+ 2 235.0941 -1.43
  236.1017 C11H17NaO4+ 2 236.1019 -1.05
  253.1052 C11H18NaO5+ 3 253.1046 2.39
  263.0846 C21H11+ 3 263.0855 -3.42
  281.0511 C18H10NaO2+ 2 281.0573 -22.15
  281.099 C12H18NaO6+ 4 281.0996 -1.84
  282.0543 C16H10O5+ 2 282.0523 7.12
  299.11 C12H20NaO7+ 4 299.1101 -0.38
  321.2051 C19H29O4+ 2 321.206 -2.94
  323.1854 C18H27O5+ 3 323.1853 0.22
  337.1985 C17H30NaO5+ 4 337.1985 -0.18
  338.2025 C26H26+ 4 338.2029 -1.18
  365.1939 C18H30NaO6+ 4 365.1935 1.14
  366.1975 C27H26O+ 4 366.1978 -0.94
  383.2042 C18H32NaO7+ 4 383.204 0.54
  384.21 C27H28O2+ 4 384.2084 4.17
  449.288 C24H42NaO6+ 2 449.2874 1.35
  450.2901 C24H43NaO6+ 2 450.2952 -11.29
  453.248 C24H37O8+ 2 453.2483 -0.57
  454.2476 C22H39NaO8+ 2 454.2537 -13.51
  467.2994 C26H43O7+ 2 467.3003 -1.97
  468.2975 C24H45NaO7+ 2 468.3057 -17.67
  537.3406 C28H50NaO8+ 1 537.3398 1.48
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  129.0168 293.8 9
  139.0015 409.6 12
  147.0649 732.2 23
  209.1157 245.3 7
  235.0937 4650.6 146
  236.1017 326.3 10
  253.1052 514 16
  263.0846 622.8 19
  281.0511 307.7 9
  281.099 778.3 24
  282.0543 264.8 8
  299.11 493.7 15
  321.2051 275 8
  323.1854 505.7 15
  337.1985 13268.4 418
  338.2025 1592.9 50
  365.1939 5562 175
  366.1975 840.9 26
  383.2042 6597.7 207
  384.21 766 24
  449.288 31703.2 999
  450.2901 3430.9 108
  453.248 1381.4 43
  454.2476 463 14
  467.2994 2373.5 74
  468.2975 330.8 10
  537.3406 29611.2 933
//