ACCESSION: MSBNK-Antwerp_Univ-METOX_N101001_8FD4
RECORD_TITLE: beta-Carotene; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1010

CH$NAME: beta-Carotene
CH$NAME: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄₀H₅₆
CH$EXACT_MASS: 536.4382
CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
CH$IUPAC: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
CH$LINK: CAS 7235-40-7
CH$LINK: CHEBI 17579
CH$LINK: KEGG C02094
CH$LINK: LIPIDMAPS LMPR01070001
CH$LINK: PUBCHEM CID:5280489
CH$LINK: INCHIKEY OENHQHLEOONYIE-JLTXGRSLSA-N
CH$LINK: CHEMSPIDER 4444129

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 105-630
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.324 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 647.4606
MS$FOCUSED_ION: PRECURSOR_M/Z 536.4377
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28285
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 3.5.2.1

PK$SPLASH: splash10-000l-0963780000-b9a99e6c283f6aa00e84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0997 C8H13+ 1 109.1012 -13.17
  119.0857 C9H11+ 1 119.0855 1.6
  120.0954 C9H12+ 1 120.0934 17.03
  146.1061 C11H14+ 1 146.109 -20.08
  158.1101 C12H14+ 1 158.109 6.86
  161.1307 C12H17+ 1 161.1325 -10.97
  174.1414 C13H18+ 1 174.1403 6.51
  175.1473 C13H19+ 1 175.1481 -4.93
  183.1178 C14H15+ 1 183.1168 5.55
  184.1207 C14H16+ 1 184.1247 -21.28
  187.146 C14H19+ 1 187.1481 -11.27
  189.1606 C14H21+ 1 189.1638 -16.63
  193.1028 C15H13+ 1 193.1012 8.32
  197.1345 C15H17+ 1 197.1325 10.34
  199.1479 C15H19+ 1 199.1481 -1.21
  203.1785 C15H23+ 1 203.1794 -4.38
  223.1447 C17H19+ 1 223.1481 -15.21
  225.1636 C17H21+ 1 225.1638 -0.67
  227.1801 C17H23+ 1 227.1794 3.08
  243.2064 C18H27+ 1 243.2107 -17.81
  253.1908 C19H25+ 1 253.1951 -16.92
  254.1981 C19H26+ 1 254.2029 -18.7
  255.2079 C19H27+ 1 255.2107 -11.11
  257.2221 C19H29+ 1 257.2264 -16.79
  261.1673 C20H21+ 1 261.1638 13.42
  267.2081 C20H27+ 1 267.2107 -9.91
  268.2149 C20H28+ 1 268.2186 -13.68
  279.2131 C21H27+ 1 279.2107 8.58
  282.2349 C21H30+ 1 282.2342 2.6
  294.2277 C22H30+ 1 294.2342 -22.25
  305.2246 C23H29+ 1 305.2264 -5.76
  307.2383 C23H31+ 1 307.242 -12.24
  323.2712 C24H35+ 1 323.2733 -6.56
  351.3008 C26H39+ 1 351.3046 -10.85
  357.2545 C27H33+ 1 357.2577 -9
  370.2627 C28H34+ 1 370.2655 -7.46
  388.0303 C32H4+ 1 388.0308 -1.09
  444.3743 C33H48+ 1 444.3751 -1.7
  445.3763 C33H49+ 1 445.3829 -14.74
  446.3921 C33H50+ 1 446.3907 3.09
  522.4197 C39H54+ 1 522.422 -4.35
  536.4366 C40H56+ 1 536.4377 -1.9
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  109.0997 238.8 134
  119.0857 345.5 194
  120.0954 112.2 63
  146.1061 100.6 56
  158.1101 19.9 11
  161.1307 354.6 199
  174.1414 92.6 52
  175.1473 184.2 103
  183.1178 133.1 74
  184.1207 51 28
  187.146 100.1 56
  189.1606 100.5 56
  193.1028 21.6 12
  197.1345 37 20
  199.1479 162.7 91
  203.1785 131 73
  223.1447 72.9 40
  225.1636 120.1 67
  227.1801 78 43
  243.2064 111.6 62
  253.1908 141 79
  254.1981 33 18
  255.2079 150.1 84
  257.2221 49.6 27
  261.1673 54.1 30
  267.2081 84.2 47
  268.2149 98.6 55
  279.2131 88.3 49
  282.2349 81.7 45
  294.2277 81.5 45
  305.2246 115.8 65
  307.2383 56.7 31
  323.2712 234.8 131
  351.3008 68.4 38
  357.2545 102.6 57
  370.2627 46.4 26
  388.0303 110 61
  444.3743 1489.3 836
  445.3763 256.7 144
  446.3921 25.9 14
  522.4197 51.4 28
  536.4366 1777.6 999
//