MassBank Record: MSJ00123



 Astaxanthin; 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: MSJ00123
RECORD_TITLE: Astaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
DATE: 2019.02.26
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$NAME: Astaxanthin CH$NAME: E-astaxanthin CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C40H52O4 CH$EXACT_MASS: 596.3866 CH$SMILES: CC1=C(C(C[C@@H](C1=O)O)(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)/C)/C CH$IUPAC: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 CH$LINK: CHEMSPIDER 4444636 CH$LINK: INCHIKEY MQZIGYBFDRPAKN-UWFIBFSHSA-N CH$LINK: LIPIDBANK VCA0002 CH$LINK: PUBCHEM CID:5281224 CH$LINK: COMPTOX DTXSID00893777
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 597.8733
PK$SPLASH: splash10-0002-0961030000-13ddba33a3886e89bc35 PK$NUM_PEAK: 84 PK$PEAK: m/z int. rel.int. 107.085 3331 57 109.101 2134 36 111.08 2615 44 119.086 4665 79 133.065 4206 72 133.102 4860 83 135.08 9202 156 135.117 2604 44 137.096 3244 55 145.101 4983 85 147.117 58710 999 148.121 6613 112 155.107 2054 35 157.101 5810 99 159.117 6260 106 161.096 2208 38 161.132 3218 55 163.075 2747 47 169.101 2283 39 171.116 5340 91 173.132 21040 358 174.136 2974 51 183.117 3142 53 185.132 6625 113 187.112 2746 47 187.147 3082 52 189.127 3800 65 195.116 2517 43 197.132 5140 87 199.148 2847 48 201.127 15080 256 202.13 2107 36 203.142 6990 119 207.116 2071 35 209.132 6512 111 211.148 6553 111 213.127 4297 73 215.143 5843 99 219.138 5678 97 221.132 2534 43 221.153 2193 37 223.147 4319 73 225.163 3509 60 227.142 2895 49 231.137 2332 40 233.153 3146 53 235.148 2146 36 237.164 2443 42 253.159 2537 43 255.174 2927 50 261.164 2593 44 267.173 3033 52 269.188 2714 46 273.184 2852 48 275.18 3386 58 279.173 2341 40 281.19 3280 56 285.184 9347 159 286.188 2322 39 287.2 6094 104 293.19 2786 47 297.184 4465 76 299.2 5552 94 311.2 3317 56 345.22 2251 38 351.231 2250 38 359.235 2468 42 361.252 2214 38 363.232 3064 52 377.246 5221 89 378.251 2292 39 379.263 6734 114 389.248 2109 36 429.278 2300 39 473.305 2389 41 504.323 2482 42 505.328 2561 44 561.373 3579 61 579.382 10230 174 580.387 4403 75 596.385 11070 188 597.393 26680 454 598.396 11280 192 599.4 2428 41 //

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