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
//