ACCESSION: MSBNK-Antwerp_Univ-AN111502
RECORD_TITLE: Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1438
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.109 min

MS$FOCUSED_ION: BASE_PEAK 537.3394
MS$FOCUSED_ION: PRECURSOR_M/Z 515.3578
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 134510.37
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$SPLASH: splash10-07mr-5943100000-6ba963ddf8e6dea26f91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0706 C4H9+ 1 57.0699 12.83
  71.0493 C4H7O+ 1 71.0491 2.88
  85.1012 C6H13+ 1 85.1012 0.07
  89.06 C4H9O2+ 1 89.0597 3.42
  111.0076 C5H3O3+ 1 111.0077 -0.52
  129.0179 C5H5O4+ 1 129.0182 -2.89
  139.0023 C6H3O4+ 1 139.0026 -2.28
  147.0299 C5H7O5+ 1 147.0288 7.18
  157.0125 C6H5O5+ 1 157.0131 -4.25
  158.0146 C13H2+ 1 158.0151 -2.87
  197.1211 C4H21O8+ 2 197.1231 -10.19
  213.1113 C11H17O4+ 1 213.1121 -4.06
  214.1149 C11H18O4+ 1 214.12 -23.55
  241.1072 C12H17O5+ 2 241.1071 0.46
  245.0654 C10H13O7+ 2 245.0656 -0.71
  315.2163 C17H31O5+ 2 315.2166 -1.03
  316.2191 C24H28+ 2 316.2186 1.71
  325.2007 C18H29O5+ 2 325.201 -0.79
  329.1583 C16H25O7+ 2 329.1595 -3.7
  330.1655 C16H26O7+ 2 330.1673 -5.4
  413.2519 C22H37O7+ 1 413.2534 -3.63
  414.256 C22H38O7+ 1 414.2612 -12.52
  445.3171 C24H45O7+ 1 445.316 2.45
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0706 930.7 52
  71.0493 16279.1 915
  85.1012 6666.3 374
  89.06 5704.1 320
  111.0076 2574.2 144
  129.0179 17770.8 999
  139.0023 9409.7 528
  147.0299 340 19
  157.0125 15946.8 896
  158.0146 735.5 41
  197.1211 243.3 13
  213.1113 12463.8 700
  214.1149 1319.2 74
  241.1072 3201.9 179
  245.0654 7725.5 434
  315.2163 11443.2 643
  316.2191 1003.2 56
  325.2007 430.7 24
  329.1583 4713.9 264
  330.1655 246.1 13
  413.2519 3129.7 175
  414.256 442.9 24
  445.3171 1830.9 102
//