ACCESSION: MSBNK-Antwerp_Univ-METOX_N101001_67EE
RECORD_TITLE: beta-Carotene; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-537
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.325 min
AC$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$FOCUSED_ION: BASE_PEAK 647.4612
MS$FOCUSED_ION: PRECURSOR_M/Z 536.4377
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26214
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$SPLASH: splash10-0a4i-0940300000-5d591771d86f3ec37006
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0709 C8H9+ 1 105.0699 9.34
  107.0871 C8H11+ 1 107.0855 14.55
  119.0856 C9H11+ 1 119.0855 0.86
  121.0988 C9H13+ 1 121.1012 -19.99
  133.1031 C10H13+ 1 133.1012 14.12
  136.1255 C10H16+ 1 136.1247 5.99
  137.1297 C10H17+ 1 137.1325 -20.49
  144.0905 C11H12+ 1 144.0934 -20.05
  145.1011 C11H13+ 1 145.1012 -0.33
  147.1178 C11H15+ 1 147.1168 6.36
  157.0997 C12H13+ 1 157.1012 -9.37
  161.1326 C12H17+ 1 161.1325 1
  169.0989 C13H13+ 1 169.1012 -13.53
  171.1159 C13H15+ 1 171.1168 -5.52
  173.1346 C13H17+ 1 173.1325 12.31
  177.1644 C13H21+ 1 177.1638 3.44
  181.1026 C14H13+ 1 181.1012 7.65
  183.1138 C14H15+ 1 183.1168 -16.49
  187.1477 C14H19+ 1 187.1481 -2.14
  197.1301 C15H17+ 1 197.1325 -11.9
  201.1624 C15H21+ 1 201.1638 -6.76
  208.1249 C16H16+ 1 208.1247 1.11
  209.1308 C16H17+ 1 209.1325 -8.03
  211.1499 C16H19+ 1 211.1481 8.58
  216.1891 C16H24+ 1 216.1873 8.64
  221.1325 C17H17+ 1 221.1325 0.25
  223.1472 C17H19+ 1 223.1481 -4.01
  237.1633 C18H21+ 1 237.1638 -1.96
  243.2091 C18H27+ 1 243.2107 -6.89
  256.2135 C19H28+ 1 256.2186 -19.65
  267.2118 C20H27+ 1 267.2107 4.18
  273.164 C21H21+ 1 273.1638 0.67
  276.1852 C21H24+ 1 276.1873 -7.25
  321.258 C24H33+ 1 321.2577 0.92
  331.239 C25H31+ 1 331.242 -9.01
  378.3203 C28H42+ 1 378.3281 -20.71
  429.3479 C32H45+ 1 429.3516 -8.58
  430.3579 C32H46+ 1 430.3594 -3.59
  444.3765 C33H48+ 1 444.3751 3.3
  445.378 C33H49+ 1 445.3829 -10.89
  456.3712 C34H48+ 1 456.3751 -8.36
  536.4355 C40H56+ 1 536.4377 -3.93
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  105.0709 381.3 624
  107.0871 330.8 541
  119.0856 272.7 446
  121.0988 47.1 77
  133.1031 120.1 196
  136.1255 164.6 269
  137.1297 109.1 178
  144.0905 56 91
  145.1011 136.2 223
  147.1178 226.9 371
  157.0997 185.9 304
  161.1326 268.1 439
  169.0989 78.2 128
  171.1159 336.2 550
  173.1346 253.2 414
  177.1644 135.8 222
  181.1026 41.7 68
  183.1138 49.7 81
  187.1477 163.1 267
  197.1301 50.1 82
  201.1624 54 88
  208.1249 268.7 440
  209.1308 124.4 203
  211.1499 155.5 254
  216.1891 158 258
  221.1325 34.2 56
  223.1472 171.3 280
  237.1633 317.3 519
  243.2091 95 155
  256.2135 89.7 146
  267.2118 46.7 76
  273.164 70.8 115
  276.1852 33 54
  321.258 114.7 187
  331.239 98.7 161
  378.3203 116.5 190
  429.3479 53.1 86
  430.3579 43.6 71
  444.3765 610 999
  445.378 309.3 506
  456.3712 267.6 438
  536.4355 173.5 284
//