ACCESSION: MSBNK-MSSJ-MSJ00106
RECORD_TITLE: 3-Hydroxy-4-keto-gamma-carotene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 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 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$NAME: 3-Hydroxy-4-keto-gamma-carotene
CH$NAME: 4-Oxogazaniaxanthin
CH$NAME: SCHEMBL2508529
CH$NAME: 3-Hydroxy-4-oxo-gamma-carotene
CH$NAME: (5'Z)-3-Hydroxy-beta,psi-caroten-4-one
CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll
CH$FORMULA: C₄₀H₅₄O₂
CH$EXACT_MASS: 566.4124
CH$SMILES: CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C
CH$IUPAC: InChI=1S/C40H54O2/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/h11-12,14-19,21-28,38,41H,13,20,29H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+
CH$LINK: CHEMSPIDER 59700010
CH$LINK: INCHIKEY BHDQEDUHXBQKIH-APUCIYKZSA-N
CH$LINK: PUBCHEM CID:87398669

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 567.4197

PK$SPLASH: splash10-014j-0920020000-049982ed58ea12941f14
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  69.066 3538 57
  81.066 7246 117
  93.066 8317 134
  95.082 9247 150
  105.066 12250 198
  107.081 17580 284
  109.097 19590 317
  119.081 33260 538
  120.086 3984 64
  121.097 15370 249
  123.113 8758 142
  131.081 9581 155
  133.06 3240 52
  133.097 19420 314
  135.076 7152 116
  135.113 12190 197
  137.092 6476 105
  143.081 11400 184
  144.088 3627 59
  145.097 25820 418
  146.101 3495 57
  147.112 50320 814
  148.116 5717 92
  149.128 3320 54
  155.081 4857 79
  156.088 5135 83
  157.097 25370 410
  158.102 6350 103
  159.112 18360 297
  160.116 3414 55
  161.128 9800 158
  169.097 13150 213
  170.102 4258 69
  171.112 20390 330
  172.117 4279 69
  173.128 22160 358
  174.132 3829 62
  175.144 4551 74
  181.097 5002 81
  182.104 4070 66
  183.113 14560 235
  184.117 3588 58
  185.128 12230 198
  187.143 6911 112
  189.123 3517 57
  193.096 3699 60
  194.103 4083 66
  195.113 10060 163
  196.118 3971 64
  197.128 15590 252
  198.133 4007 65
  199.144 9973 161
  201.123 5429 88
  201.159 3595 58
  203.176 3394 55
  207.112 6639 107
  208.119 3508 57
  209.128 15220 246
  210.133 4215 68
  211.144 10330 167
  213.159 4767 77
  215.139 3145 51
  221.128 8396 136
  223.143 10070 163
  225.16 4972 80
  233.127 3077 50
  235.144 6032 98
  237.159 4718 76
  247.143 3806 62
  249.16 4586 74
  255.206 8888 144
  261.16 4402 71
  263.175 4730 76
  265.191 3558 58
  267.206 3071 50
  275.175 4165 67
  277.19 3258 53
  285.18 3584 58
  299.197 4256 69
  443.293 4264 69
  549.408 4433 72
  565.403 10240 166
  566.409 11700 189
  567.419 61770 999
  568.422 27920 451
  569.439 10080 163
//