ACCESSION: MSBNK-MSSJ-MSJ00107
RECORD_TITLE: 3-Hydroxy-4-ketoyotulene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
DATE: 2019.02.18
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 for selecting 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$NAME: 3-Hydroxy-4-ketotorulene
CH$NAME: 3-Hydroxy-3',4'-didehydro-beta,psi-caroten-4-one
CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll
CH$FORMULA: C₄₀H₅₂O₂
CH$EXACT_MASS: 564.3967
CH$SMILES: CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C
CH$IUPAC: InChI=1S/C40H52O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-28,38,41H,29H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+
CH$LINK: INCHIKEY JQSLJBXSPJMQQS-ZGZGHAEGSA-N
CH$LINK: PUBCHEM CID:87443980

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CONE_VOLTAGE 40 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 565.4046

PK$SPLASH: splash10-014i-0941020000-7a47d0f644d03225812d
PK$NUM_PEAK: 288
PK$PEAK: m/z int. rel.int.
  67.05 1031 11
  69.066 1941 21
  79.05 1025 11
  81.066 5022 55
  83.081 1876 21
  91.05 3522 39
  93.066 9535 105
  95.082 6164 68
  97.061 922 10
  105.066 13550 149
  106.068 1233 14
  107.081 16180 178
  108.086 1665 18
  109.06 1189 13
  109.097 21990 242
  110.101 2642 29
  111.076 3306 36
  117.065 3021 33
  119.081 37140 409
  120.085 4776 53
  121.097 13140 145
  122.1 1587 17
  123.076 1556 17
  123.112 4114 45
  125.092 2924 32
  128.057 1192 13
  129.065 3300 36
  130.072 1557 17
  131.082 11660 128
  132.086 3238 36
  133.06 2300 25
  133.097 21420 236
  134.1 2671 29
  135.076 5874 65
  135.112 16520 182
  136.117 1766 19
  137.092 6176 68
  137.127 1190 13
  141.065 1223 13
  142.073 4492 49
  143.081 14540 160
  144.087 5253 58
  145.097 34940 384
  146.101 5912 65
  147.076 1918 21
  147.113 35340 389
  148.116 5363 59
  149.092 2623 29
  149.127 3471 38
  151.071 1052 12
  151.108 2315 25
  153.086 1888 21
  155.081 5742 63
  155.102 2967 33
  156.089 7612 84
  157.097 33100 364
  158.102 7318 80
  159.076 3108 34
  159.113 20620 227
  160.117 4222 46
  161.092 2717 30
  161.128 10580 116
  162.132 1398 15
  163.107 2283 25
  163.142 983 11
  166.073 992 11
  167.081 3022 33
  168.089 2709 30
  169.097 16240 179
  170.103 5717 63
  171.112 22370 246
  172.118 5606 62
  173.092 2518 28
  173.128 19830 218
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  175.143 6431 71
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  184.119 5026 55
  185.092 1228 14
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  187.144 15100 166
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  195.112 14310 157
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  221.128 12580 138
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//