MassBank Record: CA000119



 4-Keto-deepoxyneoxanthin; FAB-EBEB; MS2; m/z: 598.40; [M]*+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //