ACCESSION: MSBNK-MSSJ-MSJ00153
RECORD_TITLE: Amarouciaxanthin A; LC-ESI-QTOF; MS2; POSITIVE; ESI; M+; COLLISION_ENERGY 20 eV.
DATE: 2019.01.09
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 to select the precursor ion was 3 Da.
COMMENT: CONE_VOLTAGE was 10 V.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Amarouciaxanthin A
CH$COMPOUND_CLASS: Natural product; carotenoids; xanthophyll
CH$FORMULA: C₄₀H₅₄O₅
CH$EXACT_MASS: 614.39713
CH$SMILES: CC1=CC(=O)CC([C@]1(CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C2[C@](C[C@H](CC2(C)C)O)(C)O)/C)/C)O)(C)C
CH$IUPAC: InChI=1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,34-,39+,40+/m0/s1
CH$LINK: CHEMSPIDER 10470395
CH$LINK: INCHIKEY NBAOGGCOLYTLDU-MEPQDIAVSA-N
CH$LINK: LIPIDBANK VCA0076
CH$LINK: PUBCHEM CID:16061220

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$FOCUSED_ION: ION_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 614.39658

PK$SPLASH: splash10-014i-0951201000-865940f8949a32eea443
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  107.074 63 63
  117.077 407 408
  119.075 53 53
  123.101 64 64
  133.085 85 85
  136.075 56 56
  145.078 61 61
  145.09 62 62
  148.073 55 55
  149.081 226 227
  151.098 51 51
  153.076 102 102
  154.079 56 56
  155.095 74 74
  156.093 55 55
  159.068 74 74
  159.104 86 86
  159.125 59 59
  161.081 114 114
  167.092 997 999
  168.095 230 230
  169.086 65 65
  173.116 68 68
  175.119 450 450
  176.122 67 67
  200.135 53 53
  204.134 60 60
  207.103 58 58
  209.123 71 72
  209.142 79 79
  211.136 55 55
  227.128 66 66
  233.143 148 148
  233.161 288 289
  234.146 92 92
  235.152 124 124
  237.144 72 72
  241.144 56 56
  245.144 73 73
  251.13 65 65
  251.163 116 116
  257.181 55 55
  273.175 78 78
  276.183 69 69
  277.184 80 80
  279.157 58 58
  285.177 182 182
  289.187 56 56
  291.209 87 87
  297.172 55 55
  299.183 78 78
  305.14 55 55
  313.172 82 82
  313.203 60 60
  321.169 53 53
  327.175 73 73
  329.219 58 58
  349.244 82 82
  355.221 104 104
  365.24 52 52
  369.237 55 55
  425.273 85 85
  426.28 65 65
  427.299 57 57
  433.291 65 65
  443.282 78 78
  446.265 52 52
  446.489 52 52
  460.286 69 69
  461.292 53 53
  461.312 56 56
  462.301 170 170
  462.317 95 95
  463.308 82 82
  485.3 54 54
  538.168 118 118
  580.395 131 131
  599.433 124 125
  614.407 169 169
  615.343 67 67
  615.402 93 93
  616.463 117 118
  617.367 53 53
  617.54 51 51
//