MassBank Record: MSJ00122



 Astaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00122
RECORD_TITLE: Astaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V
DATE: 2019.02.28
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$NAME: Astaxanthin CH$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 20 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$FOCUSED_ION: PRECURSOR_M/Z 597.3938
PK$SPLASH: splash10-0002-0000090000-c3d408913ce7ad3801f2 PK$NUM_PEAK: 114 PK$PEAK: m/z int. rel.int. 147.117 1577 9 173.134 729 4 174.134 203 1 189.128 188 1 201.128 304 2 203.142 277 2 219.137 191 1 221.153 170 1 267.171 175 1 273.183 171 1 285.183 555 3 287.199 573 3 288.206 238 1 297.18 560 3 299.197 266 2 311.2 247 1 312.207 190 1 357.065 257 2 358.069 247 1 359.232 257 2 361.251 440 3 363.233 332 2 377.247 751 4 379.262 1904 11 380.264 413 2 389.243 199 1 429.272 419 2 430.279 216 1 433.267 260 2 434.281 193 1 443.293 317 2 451.286 245 1 473.303 239 1 474.307 206 1 491.314 672 4 492.32 204 1 504.323 384 2 505.33 383 2 551.392 185 1 561.371 848 5 562.38 481 3 564.075 1073 6 564.874 205 1 565.072 1005 6 565.873 285 2 566.068 501 3 567.068 391 2 578.371 250 1 579.383 5368 32 580.387 2034 12 581.389 570 3 596.097 344 2 596.118 252 1 596.185 383 2 596.307 690 4 596.34 689 4 596.384 20000 118 596.871 196 1 596.921 220 1 597.042 257 2 597.09 786 5 597.13 190 1 597.166 541 3 597.213 796 5 597.253 264 2 597.275 410 2 597.298 366 2 597.325 798 5 597.341 823 5 597.394 169500 999 597.456 387 2 597.477 405 2 597.516 1000 6 597.55 379 2 597.582 267 2 597.856 176 1 597.892 578 3 598.073 261 2 598.111 226 1 598.152 173 1 598.193 405 2 598.218 287 2 598.258 287 2 598.311 429 3 598.337 571 3 598.397 63300 373 598.446 303 2 598.466 348 2 598.489 307 2 598.52 511 3 598.902 205 1 599.11 190 1 599.126 351 2 599.15 320 2 599.175 1193 7 599.218 1611 9 599.277 228 1 599.315 826 5 599.348 453 3 599.4 12290 72 599.448 277 2 599.465 391 2 599.487 400 2 599.536 2757 16 599.575 187 1 600.075 228 1 600.119 173 1 600.168 547 3 600.197 205 1 600.221 424 2 600.335 199 1 600.394 915 5 600.422 432 3 600.542 903 5 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)