ACCESSION: MSBNK-Antwerp_Univ-AN111501
RECORD_TITLE: Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 5eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1195
AC$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 148549.48
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$SPLASH: splash10-0400-6777910000-59258884a419e81e4f9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0703 C4H9+ 1 57.0699 7.09
  68.9979 C3HO2+ 1 68.9971 11.66
  71.0494 C4H7O+ 1 71.0491 4.15
  85.101 C6H13+ 1 85.1012 -1.89
  89.0593 C4H9O2+ 1 89.0597 -4.72
  111.0071 C5H3O3+ 1 111.0077 -5.38
  129.0179 C5H5O4+ 1 129.0182 -2.49
  139.0021 C6H3O4+ 1 139.0026 -3.6
  157.0127 C6H5O5+ 1 157.0131 -2.71
  158.0184 C13H2+ 2 158.0151 20.8
  213.1115 C11H17O4+ 1 213.1121 -3.1
  214.1158 C11H18O4+ 1 214.12 -19.52
  231.1184 C18H15+ 2 231.1168 6.86
  241.1068 C12H17O5+ 2 241.1071 -1.05
  242.1086 C19H14+ 1 242.109 -1.77
  245.0649 C10H13O7+ 2 245.0656 -2.91
  246.0686 C17H10O2+ 2 246.0675 4.5
  297.2073 C17H29O4+ 1 297.206 4.19
  315.2156 C17H31O5+ 2 315.2166 -3.03
  316.2199 C24H28+ 2 316.2186 4.29
  325.2014 C18H29O5+ 2 325.201 1.32
  329.1591 C16H25O7+ 2 329.1595 -1.11
  330.1626 C23H22O2+ 2 330.1614 3.64
  413.253 C22H37O7+ 1 413.2534 -0.85
  414.2561 C22H38O7+ 1 414.2612 -12.43
  445.3148 C24H45O7+ 1 445.316 -2.7
  446.3173 C24H46O7+ 1 446.3238 -14.66
  515.3573 C28H51O8+ 1 515.3578 -1.01
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.0703 863.9 39
  68.9979 233.9 10
  71.0494 12793.8 580
  85.101 4378.4 198
  89.0593 2733.7 123
  111.0071 946.3 42
  129.0179 10105.4 458
  139.0021 5880.1 266
  157.0127 9345.6 423
  158.0184 230.2 10
  213.1115 9796.7 444
  214.1158 1247.3 56
  231.1184 224.4 10
  241.1068 5346.5 242
  242.1086 257.6 11
  245.0649 9082.1 411
  246.0686 559.1 25
  297.2073 417.8 18
  315.2156 10474.2 475
  316.2199 1407.7 63
  325.2014 1180.1 53
  329.1591 12614.7 572
  330.1626 744.1 33
  413.253 22028 999
  414.2561 2597.2 117
  445.3148 5164.7 234
  446.3173 958.4 43
  515.3573 5851.9 265
//