ACCESSION: MSBNK-Kyoto_Univ-CA000038
RECORD_TITLE: beta-Cryptoxanthin; 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
PUBLICATION: Chisato Tode, Takashi Maoka, Makiko Sugiura, Application of LC-NMR to analysis of carotenoids in foods, J. Sep. Sci. 32, 3659-3663 (2009). doi:10.1002/jssc.200900289
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000038.jpg

CH$NAME: beta-Cryptoxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₀H₅₆O
CH$EXACT_MASS: 552.43312
CH$SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C)C
CH$IUPAC: InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
CH$LINK: CAS 472-70-8
CH$LINK: CHEBI 10362
CH$LINK: KEGG C08591
CH$LINK: LIPIDBANK VCA1013
CH$LINK: NIKKAJI J5.952H
CH$LINK: PUBCHEM 10784
CH$LINK: INCHIKEY DMASLKHVQRHNES-FKKUPVFPSA-N
CH$LINK: COMPTOX DTXSID30912309
SP$SCIENTIFIC_NAME: Citrus reticulata Blanco
SP$LINEAGE: cellular organisms; Eukaryota; Viridiplantae; Streptophyta; Streptophytina; Embryophyta; Tracheophyta; Euphyllophyta; Spermatophyta; Magnoliophyta; eudicotyledons; core eudicotyledons; rosids; malvids; Sapindales; Rutaceae; Citrus
SP$LINK: NCBI-TAXONOMY 85571

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$FOCUSED_ION: BASE_PEAK 105.1125
MS$FOCUSED_ION: PRECURSOR_M/Z 552.43
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.1125). set 999 for peak(m/z=552.4133,rel=1860).

PK$SPLASH: splash10-1003-2920010000-479b6cf6f48e4dd30e60
PK$NUM_PEAK: 573
PK$PEAK: m/z int. rel.int.
  1.1078 0.01 0
  14.0209 0.02 0
  15.0342 0.09 2
  22.9841 0.01 0
  25.0290 0.02 0
  26.0274 0.26 5
  27.0375 1.96 36
  28.0424 0.20 4
  29.0495 2.21 41
  30.0338 0.02 0
  31.0286 0.14 3
  31.9470 0.02 0
  32.8265 0.02 0
  35.0548 0.01 0
  36.0119 0.01 0
  37.0196 0.16 3
  38.0375 0.58 11
  39.0419 4.86 90
  39.4720 0.01 0
  40.0444 0.59 11
  41.0564 12.24 228
  42.0628 0.18 3
  42.6673 0.02 0
  43.0620 6.90 128
  43.5443 0.01 0
  44.0378 0.12 2
  45.0459 0.20 4
  48.0318 0.01 0
  48.5161 0.01 0
  49.0378 0.11 2
  50.0335 1.26 23
  51.0415 3.12 58
  52.0509 1.23 23
  53.0580 6.17 115
  54.0695 0.25 5
  55.0738 18.47 344
  56.0843 0.33 6
  57.0885 5.15 96
  58.0860 0.03 1
  59.0755 0.79 15
  59.5125 0.01 0
  60.0382 0.03 1
  60.6683 0.01 0
  61.0409 0.16 3
  61.3684 0.01 0
  62.0410 0.90 17
  63.0547 2.81 52
  64.0457 0.60 11
  65.0606 5.19 97
  66.0676 0.86 16
  67.0774 8.95 167
  68.0766 0.28 5
  69.0914 24.41 454
  69.6944 0.01 0
  70.0859 0.16 3
  70.5285 0.03 1
  71.0790 1.37 25
  71.6837 0.01 0
  72.0754 0.02 0
  72.3235 0.01 0
  73.0678 0.06 1
  74.0330 0.70 13
  75.0622 1.09 20
  75.6257 0.08 1
  76.0640 0.71 13
  77.0628 16.50 307
  78.0658 3.35 62
  79.0754 16.95 315
  80.0817 1.85 34
  81.0908 19.50 363
  82.0902 0.43 8
  83.1024 5.33 99
  84.0758 0.09 2
  85.0894 4.40 82
  86.0489 0.34 6
  87.0587 0.59 11
  88.0734 0.27 5
  89.0856 1.91 36
  90.0785 0.71 13
  91.0902 37.69 701
  92.0966 3.47 65
  93.1077 25.80 480
  94.1151 1.45 27
  95.1220 19.67 366
  96.1014 0.46 9
  96.6343 0.01 0
  97.1227 1.25 23
  98.0687 0.30 6
  98.3581 0.02 0
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  99.4060 0.01 0
  100.0306 0.12 2
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  102.0832 2.07 39
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  105.1125 53.68 999
  106.1193 4.75 88
  107.1235 24.57 457
  108.1203 1.42 26
  109.1345 10.50 195
  110.1095 0.38 7
  111.1204 1.00 19
  111.5835 0.02 0
  112.0734 0.10 2
  113.0835 0.45 8
  114.1043 0.73 14
  115.0830 20.43 380
  116.0896 7.49 139
  117.0937 21.40 398
  118.1006 4.23 79
  119.1063 52.78 982
  120.1094 5.23 97
  121.1165 18.25 340
  122.1250 1.14 21
  123.1188 5.61 104
  124.1179 0.25 5
  125.1330 0.55 10
  126.0619 1.09 20
  127.0756 7.48 139
  128.0742 23.90 445
  129.0809 28.79 536
  130.0847 11.30 210
  131.0952 31.24 581
  132.0986 5.81 108
  133.1073 27.28 508
  134.1091 2.39 44
  135.1098 8.19 152
  136.1130 0.45 8
  137.1282 3.11 58
  138.0925 0.44 8
  139.0743 3.38 63
  140.1283 1.25 23
  141.0806 20.76 386
  142.0914 19.07 355
  143.0992 35.68 664
  144.1093 10.52 196
  145.1135 38.15 710
  146.1215 3.56 66
  147.1263 12.22 227
  148.1431 0.99 18
  149.1359 3.82 71
  149.5975 0.15 3
  150.1131 0.78 15
  151.1091 2.63 49
  152.0991 7.79 145
  153.1038 11.53 215
  154.1135 5.77 107
  155.1214 24.05 448
  156.1301 14.44 269
  157.1382 33.73 628
  158.1486 6.58 122
  159.1570 21.36 398
  160.1634 2.70 50
  161.1721 7.19 134
  162.1661 0.57 11
  163.1526 1.92 36
  164.1342 1.37 25
  165.1277 18.10 337
  166.1429 6.57 122
  167.1435 15.79 294
  168.1486 6.76 126
  169.1558 23.68 441
  170.1609 8.43 157
  171.1668 18.94 352
  172.1663 3.52 66
  173.1735 11.97 223
  174.1688 1.14 21
  175.1886 7.67 143
  176.1332 1.85 34
  177.1754 4.07 76
  178.1212 9.59 178
  179.1268 15.69 292
  180.1316 6.88 128
  181.1370 17.68 329
  182.1430 6.84 127
  183.1482 20.72 386
  184.1513 4.40 82
  185.1620 10.34 192
  186.1506 1.84 34
  187.1653 5.65 105
  188.1509 0.91 17
  189.1257 5.42 101
  190.1124 2.08 39
  191.1095 6.67 124
  192.1242 6.51 121
  193.1324 13.53 252
  194.1411 6.93 129
  195.1433 18.22 339
  196.1475 5.13 95
  197.1578 14.88 277
  198.1716 2.31 43
  199.1701 5.75 107
  200.1521 1.28 24
  201.1731 4.50 84
  202.1190 4.43 82
  203.1467 6.99 130
  204.1335 2.41 45
  205.1321 6.60 123
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  210.1799 2.59 48
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  222.2153 2.39 44
  223.2090 6.49 121
  224.2117 1.36 25
  225.2379 3.95 74
  226.1939 1.51 28
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  231.1879 4.60 86
  232.1871 2.17 40
  233.1982 5.49 102
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  235.2202 5.07 94
  236.2209 1.35 25
  237.2364 4.06 76
  238.2349 0.82 15
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  246.2280 1.60 30
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  248.2358 1.10 20
  249.2452 3.46 64
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  254.2287 1.05 20
  255.2408 2.77 52
  256.2257 1.18 22
  257.2296 2.70 50
  258.2339 1.10 20
  259.2400 2.84 53
  260.2565 1.23 23
  261.2529 2.99 56
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  264.2599 0.69 13
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  266.2641 0.82 15
  267.2782 2.62 49
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  269.2650 2.68 50
  270.2698 0.79 15
  271.2599 1.54 29
  272.2634 0.78 15
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  276.2856 1.17 22
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//