ACCESSION: MSBNK-Antwerp_Univ-METOX_N101001_EBBF
RECORD_TITLE: beta-Carotene; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-322
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.321 min
AC$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$FOCUSED_ION: BASE_PEAK 647.4611
MS$FOCUSED_ION: PRECURSOR_M/Z 536.4377
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24324
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$SPLASH: splash10-015d-2900000000-64ee41b10229d443561f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0716 C6H9+ 1 81.0699 20.94
  83.0856 C6H11+ 1 83.0855 1.19
  93.0688 C7H9+ 1 93.0699 -12.05
  95.0858 C7H11+ 1 95.0855 2.82
  107.0836 C8H11+ 1 107.0855 -18.41
  109.1021 C8H13+ 1 109.1012 8.64
  119.0838 C9H11+ 1 119.0855 -14.41
  120.0905 C9H12+ 1 120.0934 -23.51
  121.0996 C9H13+ 1 121.1012 -12.62
  131.0835 C10H11+ 1 131.0855 -15.63
  133.0995 C10H13+ 1 133.1012 -12.57
  135.1157 C10H15+ 1 135.1168 -8.41
  143.0859 C11H11+ 1 143.0855 2.85
  145.1011 C11H13+ 1 145.1012 -0.8
  153.0706 C12H9+ 1 153.0699 4.61
  157.0983 C12H13+ 1 157.1012 -18.35
  159.116 C12H15+ 1 159.1168 -5.48
  161.1305 C12H17+ 1 161.1325 -12
  165.0663 C13H9+ 1 165.0699 -21.46
  166.0788 C13H10+ 1 166.0777 6.39
  169.0979 C13H13+ 1 169.1012 -19.34
  171.115 C13H15+ 1 171.1168 -10.4
  173.1316 C13H17+ 1 173.1325 -4.97
  177.1654 C13H21+ 1 177.1638 9.08
  178.0733 C14H10+ 1 178.0777 -24.9
  181.1026 C14H13+ 1 181.1012 8.01
  183.1168 C14H15+ 1 183.1168 -0.34
  188.1513 C14H20+ 1 188.156 -24.54
  195.116 C15H15+ 1 195.1168 -4.35
  197.1327 C15H17+ 1 197.1325 0.93
  209.1327 C16H17+ 1 209.1325 1.26
  211.1457 C16H19+ 1 211.1481 -11.6
  215.1771 C16H23+ 1 215.1794 -10.7
  241.1929 C18H25+ 1 241.1951 -9
  247.1431 C19H19+ 1 247.1481 -20.53
  254.2042 C19H26+ 1 254.2029 5.01
  287.1813 C22H23+ 1 287.1794 6.39
  300.1804 C23H24+ 1 300.1873 -22.68
  303.2084 C23H27+ 1 303.2107 -7.78
  321.2556 C24H33+ 1 321.2577 -6.39
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  81.0716 352.9 512
  83.0856 153.8 223
  93.0688 175.1 254
  95.0858 490.7 712
  107.0836 173.3 251
  109.1021 28 40
  119.0838 688.1 999
  120.0905 138.4 200
  121.0996 125.1 181
  131.0835 377.1 547
  133.0995 159.3 231
  135.1157 82 119
  143.0859 498 723
  145.1011 281.4 408
  153.0706 83.1 120
  157.0983 133.8 194
  159.116 252.8 366
  161.1305 316.9 460
  165.0663 257.6 373
  166.0788 74.7 108
  169.0979 87.9 127
  171.115 183.1 265
  173.1316 269.2 390
  177.1654 77.8 112
  178.0733 150.1 217
  181.1026 28.9 41
  183.1168 96.8 140
  188.1513 76.2 110
  195.116 99.1 143
  197.1327 131.3 190
  209.1327 121 175
  211.1457 156.2 226
  215.1771 33.1 48
  241.1929 64.5 93
  247.1431 40.8 59
  254.2042 54.1 78
  287.1813 40 58
  300.1804 114.1 165
  303.2084 79.9 115
  321.2556 107.3 155
//