ACCESSION: MSBNK-Kyoto_Univ-CA000027
RECORD_TITLE: beta-Carotene-5,6-epoxide; FAB-EBEB; MS2; m/z: 552.43; [M]+*
DATE: 2016.01.19 (Created 2010.04.01, modified 2011.05.10)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000027.jpg

CH$NAME: beta-Carotene-5,6-epoxide
CH$NAME: beta-Carotene 5,6-epoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₀H₅₆O
CH$EXACT_MASS: 552.43312
CH$SMILES: C(=CC(=C(C)3)C(C)(C)CCC3)C(C)=CC=CC(=CC=CC=C(C=CC=C(C=CC(C21C)(C(CCC2)(C)C)O1)C)C)C
CH$IUPAC: InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m1/s1
CH$LINK: CAS 1923-89-3
CH$LINK: CHEBI 27793
CH$LINK: KEGG C08587
CH$LINK: LIPIDBANK VCA1172
CH$LINK: NIKKAJI J146.766B
CH$LINK: PUBCHEM 10780
CH$LINK: INCHIKEY RVCRIPILOFSMFG-ASSOPURVSA-N
SP$SCIENTIFIC_NAME: Capsicum annuum L.
SP$LINEAGE: cellular organisms; Eukaryota; Viridiplantae; Streptophyta; Streptophytina; Embryophyta; Tracheophyta; Euphyllophyta; Spermatophyta; Magnoliophyta; eudicotyledons; core eudicotyledons; asterids; lamiids; Solanales; Solanaceae; Solanoideae; Capsiceae; Capsicum
SP$LINK: NCBI-TAXONOMY 4072

AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: FAB-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA
AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 %
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel

MS$FOCUSED_ION: BASE_PEAK 105.0863
MS$FOCUSED_ION: PRECURSOR_M/Z 552.43
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.0863). set 999 for peak(m/z=552.4525,rel=2055).

PK$SPLASH: splash10-1003-2920010000-bbce2871b423e191b948
PK$NUM_PEAK: 626
PK$PEAK: m/z int. rel.int.
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  13.0079 0.02 0
  14.0181 0.03 1
  15.0178 0.14 3
  18.6249 0.01 0
  22.7124 0.01 0
  22.9747 0.02 0
  24.0038 0.01 0
  25.0096 0.03 1
  26.0130 0.28 6
  27.0201 1.99 41
  28.0312 0.25 5
  29.0344 1.88 39
  30.0314 0.01 0
  31.0272 0.03 1
  36.0141 0.04 1
  36.3613 0.01 0
  36.5976 0.01 0
  37.0038 0.24 5
  37.2144 0.01 0
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  39.0195 5.28 109
  39.7394 0.01 0
  40.0331 0.77 16
  41.0358 14.60 300
  41.5837 0.01 0
  42.0390 0.33 7
  42.3231 0.01 0
  42.5817 0.04 1
  43.0224 20.93 430
  43.5542 0.01 0
  44.0372 0.08 2
  44.3637 0.01 0
  45.0262 0.15 3
  47.9968 0.01 0
  48.6380 0.01 0
  49.0093 0.11 2
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  49.4603 0.02 0
  50.0170 1.55 32
  50.4596 0.01 0
  51.0206 3.74 77
  52.0277 1.38 28
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  56.4101 0.01 0
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//