ACCESSION: MSBNK-MSSJ-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
//