ACCESSION: MSBNK-MSSJ-MSJ00160
RECORD_TITLE: Pectenolone; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 V.
DATE: 2019.05.20
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: CONE_VOLTAGE was 20 V.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Pectenolone
CH$NAME: (3S,3'R)-3,3'-Dihydroxy-7',8'-didehydro-b,b-caroten-4-one
CH$COMPOUND_CLASS: Natural product; Carotenoids, Xanthophyll
CH$FORMULA: C₄₀H₅₂O₃
CH$EXACT_MASS: 580.3916
CH$SMILES: CC1=C(C(C[C@@H](C1)O)(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@H](CC2(C)C)O)C)/C)/C
CH$IUPAC: InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,22,24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
CH$LINK: CHEMSPIDER 16736342
CH$LINK: INCHIKEY ANEICJWUPVGZBQ-HEBVJZCOSA-N
CH$LINK: LIPIDBANK VCA0066
CH$LINK: PUBCHEM CID:16061214

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 581.3989

PK$SPLASH: splash10-0002-0940020000-19b717e8988c08b417af
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  107.072 349 106
  109.087 219 66
  119.071 554 168
  121.087 322 98
  133.053 200 61
  133.087 433 131
  135.066 545 165
  135.103 221 67
  137.08 195 59
  145.086 538 163
  147.103 3297 999
  148.106 333 101
  151.098 193 58
  155.092 186 56
  157.087 788 239
  158.093 195 59
  159.102 486 147
  161.082 352 107
  161.119 428 130
  169.087 249 75
  171.103 665 201
  172.106 192 58
  173.117 1181 358
  174.122 172 52
  183.098 207 63
  185.118 174 53
  187.135 309 94
  189.111 236 72
  191.129 293 89
  197.117 642 195
  199.135 1230 373
  200.141 231 70
  201.112 362 110
  203.131 177 54
  207.1 265 80
  209.118 430 130
  211.135 327 99
  217.144 975 295
  221.118 183 55
  223.136 507 154
  225.15 209 63
  235.132 169 51
  239.164 241 73
  247.138 190 58
  249.155 244 74
  251.162 225 68
  251.174 214 65
  257.176 313 95
  262.154 210 64
  263.162 306 93
  263.171 254 77
  269.185 213 65
  273.152 368 112
  279.166 206 62
  282.183 196 59
  283.193 244 74
  285.173 275 83
  299.189 219 66
  315.197 284 86
  329.216 184 56
  563.376 237 72
  563.393 503 152
  581.398 1766 535
  582.398 567 172
  582.423 293 89
  583.416 169 51
//