ACCESSION: MSBNK-Kyoto_Univ-CA000119
RECORD_TITLE: 4-Keto-deepoxyneoxanthin; FAB-EBEB; MS2; m/z: 598.40; [M]*+
DATE: 2016.01.19 (Created 2007.10.06, 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] CA000119.jpg

CH$NAME: 4-Keto-deepoxyneoxanthin
CH$COMPOUND_CLASS: Natural Product; Carotenoid
CH$FORMULA: C₄₀H₅₄O₄
CH$EXACT_MASS: 598.40221
CH$SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C=C(C(C)(O)2)C(C)(C)CC(C2)O)C)C(=O)C(O)CC1(C)C
CH$IUPAC: InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(43)35(42)27-38(34,6)7)15-11-12-16-29(2)18-14-20-31(4)22-24-36-39(8,9)25-33(41)26-40(36,10)44/h11-23,33,35,41-42,44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,28-15+,29-16+,30-19+,31-20+/t24?,33-,35-,40+/m0/s1
CH$LINK: INCHIKEY ZPTLDAKBBBVLKH-HRFXNPMVSA-N

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: PROBE_TIP stainless-steel

MS$FOCUSED_ION: BASE_PEAK 598.3449
MS$FOCUSED_ION: PRECURSOR_M/Z 598.40
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*

PK$SPLASH: splash10-0002-2900030000-bc4f04b272152183e343
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  38.9823 3.11 31
  41.0000 6.80 68
  42.9819 21.51 215
  52.9861 3.46 35
  54.9977 8.91 89
  64.9839 3.22 32
  66.9966 4.12 41
  68.9993 6.98 70
  76.9836 8.72 87
  78.9951 7.40 74
  81.0070 8.08 81
  83.0016 6.61 66
  84.9946 3.35 33
  86.9885 3.55 35
  90.9950 18.39 184
  93.0193 9.29 93
  95.0361 6.27 63
  103.0124 3.40 34
  105.0276 20.20 202
  107.0403 8.84 88
  109.0423 5.30 53
  114.9968 10.15 101
  115.9968 3.55 35
  117.0105 8.64 86
  119.0189 17.29 173
  121.0274 7.27 73
  125.0294 3.24 32
  126.9774 3.86 39
  127.9856 12.51 125
  128.9892 12.71 127
  129.9948 4.81 48
  131.0023 11.24 112
  133.0120 9.96 100
  135.0114 7.23 72
  140.9755 9.65 96
  141.9842 8.19 82
  143.0000 15.02 150
  144.0057 4.67 47
  145.0150 13.57 136
  147.0235 7.24 72
  149.0226 3.22 32
  151.9904 3.75 37
  152.9930 6.27 63
  155.0164 10.83 108
  156.0265 7.33 73
  157.0402 13.44 134
  158.0500 3.06 31
  159.0453 9.33 93
  161.0620 4.34 43
  165.0317 9.40 94
  166.0382 3.39 34
  167.0530 11.63 116
  168.0523 3.56 36
  169.0659 9.33 93
  170.0770 4.20 42
  171.0827 7.61 76
  173.0802 5.23 52
  178.0378 5.16 52
  179.0353 8.49 85
  180.0452 3.46 35
  181.0462 7.87 79
  183.0529 7.51 75
  185.0609 5.26 53
  189.0316 3.58 36
  191.0238 4.23 42
  192.0193 3.17 32
  193.0245 7.71 77
  194.0344 3.23 32
  195.0373 7.79 78
  197.0482 6.30 63
  199.0567 3.20 32
  203.0233 3.04 30
  205.0132 3.63 36
  207.0379 5.63 56
  209.0578 5.64 56
  211.0504 3.65 36
  219.0428 3.60 36
  221.0603 4.13 41
  223.0873 3.85 38
  233.1086 7.59 76
  235.1062 3.30 33
  381.2354 3.20 32
  506.3035 3.88 39
  580.4120 48.34 483
  583.3934 10.88 109
  598.3449 99.97 999
//

MassBank Record: MSBNK-Kyoto_Univ-CA000119

**4-Keto-deepoxyneoxanthin; FAB-EBEB; MS2; m/z: 598.40; [M]*+**