MassBank Record: MSBNK-MSSJ-MSJ00123
ACCESSION: MSBNK-MSSJ-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
//