MassBank Record: MSJ00106



 3-Hydroxy-4-keto-gamma-carotene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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