MassBank Record: MSBNK-MSSJ-MSJ00108
ACCESSION: MSBNK-MSSJ-MSJ00108
RECORD_TITLE: 3-Hydroxyechinenone; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 30 V.
DATE: 2019.02.15
AUTHORS: Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
LICENSE: CC BY
COPYRIGHT: Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
PUBLICATION: Takashi Maoka, Structural studies of carotenoids in plants, animals, and food products, in Chapter 7, Carotenoids Nutrition, Analysis and Technology, Edited by Agnieska Kaezor and Malgorzata Baranska, Wiley Blackwell, UK, pp. 103-129, (2016).
COMMENT: Window width to select the precursor ion was 3 Da.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.
CH$NAME: 3-Hydroxyechinenone
CH$COMPOUND_CLASS: Natural product; carotenoids
CH$FORMULA: C40H54O2
CH$EXACT_MASS: 566.4124
CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(CC2(C)C)O)C)/C)/C
CH$IUPAC: InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,37,41H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+
CH$LINK: CHEMSPIDER
8296099
CH$LINK: INCHIKEY
DFNMSBYEEKBETA-GVVOHZSFSA-N
CH$LINK: LIPIDBANK
VCA1015
CH$LINK: PUBCHEM
CID:10120578
AC$INSTRUMENT: Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$CHROMATOGRAPHY: COLUMN NAME BEH C18, I.D. 2.1 mm, length 100 mm, thickness 1.7 micrometer.
AC$CHROMATOGRAPHY: FLOW_GRADIENT A CH3CN:H2O (85:15) and B CH3CN:CH3OH (65:35). A 100% for 8 min, then B 100% at the 9.4 mL/min linear gradient.
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 567.4197
PK$SPLASH: splash10-014j-0920020000-58bcbd99ee5495187169
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
81.066 19460 90
93.066 24690 114
95.082 40110 186
105.066 47260 219
107.081 58670 272
109.097 57760 267
119.081 125200 580
120.086 19140 89
121.097 64330 298
123.112 26840 124
131.081 32850 152
133.061 11820 55
133.097 76380 354
135.076 27170 126
135.112 34810 161
137.092 17870 83
137.128 19610 91
143.081 40250 186
144.087 14480 67
145.097 83170 385
146.101 13730 64
147.113 190900 884
148.116 26140 121
149.128 13700 63
155.081 15900 74
156.089 16080 74
157.097 77520 359
158.102 22170 103
159.112 63960 296
160.117 12420 58
161.128 43580 202
169.097 38650 179
170.103 16310 76
171.113 62190 288
172.117 14770 68
173.128 69330 321
174.132 12980 60
175.144 33210 154
177.159 41600 193
181.096 16020 74
182.103 11550 53
183.112 46320 214
184.118 13610 63
185.128 47090 218
186.133 11800 55
187.143 25070 116
189.159 20120 93
193.097 11230 52
194.104 12640 59
195.113 34460 160
196.118 16970 79
197.128 53700 249
198.133 15270 71
199.144 31230 145
201.123 21150 98
201.159 16690 77
203.175 28110 130
207.113 18140 84
208.119 13390 62
209.128 46660 216
210.133 15880 74
211.144 33200 154
213.159 16060 74
215.176 12870 60
221.128 20970 97
223.143 30810 143
225.159 17710 82
235.143 17810 82
237.159 18660 86
239.175 15850 73
241.19 11650 54
249.16 12770 59
251.175 12210 57
255.207 40090 186
256.211 12630 58
261.159 12120 56
263.175 12050 56
267.206 16280 75
269.222 11720 54
275.176 12050 56
281.221 11670 54
285.181 14400 67
299.197 15100 70
474.347 36320 168
475.352 26850 124
549.408 13280 61
566.411 103100 477
567.419 215600 999
568.423 97780 453
569.426 24150 112
//