MassBank Record: MSJ00123

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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)

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
//