MassBank Record: MSBNK-Kyoto_Univ-CA000119
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
//
system version 2.2.6-SNAPSHOT