ACCESSION: MSBNK-MSSJ-MSJ00125
RECORD_TITLE: Astaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+Na]+; 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$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_M/Z 619.3758

PK$SPLASH: splash10-014i-0000019000-06d60db0c5b3dd46a571
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  177.089 3345 7
  190.096 1619 4
  201.088 1312 3
  203.104 553.1 1
  210.101 501.8 1
  213.089 1157 3
  215.104 1054 2
  225.088 2649 6
  226.095 821.3 2
  227.105 15730 35
  228.111 7807 17
  229.117 1465 3
  230.127 814.4 2
  241.12 1293 3
  242.126 518.3 1
  243.135 1172 3
  254.127 1100 2
  255.135 1078 2
  256.143 920.8 2
  279.135 521 1
  293.151 2151 5
  294.158 1026 2
  307.166 999 2
  308.174 1309 3
  309.181 862.6 2
  319.166 658 1
  320.174 632.5 1
  321.182 1063 2
  322.189 884 2
  323.196 463.6 1
  333.182 1021 2
  334.189 828.5 2
  335.197 687.9 2
  375.229 515.7 1
  385.213 1579 3
  386.219 609.9 1
  387.228 575.1 1
  399.229 4920 11
  400.235 2420 5
  401.243 2127 5
  402.249 725.5 2
  413.244 497.5 1
  414.251 538.3 1
  415.26 3536 8
  416.264 936.4 2
  461.266 884.5 2
  465.276 1006 2
  483.323 818.5 2
  509.303 946.5 2
  513.298 10140 22
  514.301 3013 7
  515.304 533.4 1
  525.297 512.8 1
  527.314 41410 91
  528.317 13070 29
  529.319 1734 4
  540.32 499 1
  557.375 1304 3
  558.379 515 1
  573.371 1624 4
  574.373 686.6 2
  575.386 8740 19
  576.39 3251 7
  577.393 554.5 1
  589.329 2665 6
  590.333 1096 2
  601.366 7422 16
  602.369 2718 6
  603.346 823.5 2
  603.373 495.4 1
  604.349 719.3 2
  619.098 2433 5
  619.244 482.5 1
  619.302 1413 3
  619.377 454100 999
  619.447 3282 7
  619.492 1641 4
  619.569 12070 27
  620.099 1103 2
  620.316 490.9 1
  620.38 187900 413
  620.448 1291 3
  620.498 480.3 1
  620.573 1190 3
  621.097 859.7 2
  621.383 35090 77
  622.386 2202 5
//