ACCESSION: MSBNK-MSSJ-MSJ00164
RECORD_TITLE: Peridinin; LC-ESI-QTOF; MS; POSITIVE; ESI
DATE: 2019.05.09
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: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Peridinin
CH$COMPOUND_CLASS: Natural product; carotenoids; xanthophyll
CH$FORMULA: C₃₉H₅₀O₇
CH$EXACT_MASS: 630.3557
CH$SMILES: C/C(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C=C=C4[C@](C[C@H](CC4(C)C)OC(=O)C)(C)O
CH$IUPAC: InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1
CH$LINK: CHEMSPIDER 4451174
CH$LINK: INCHIKEY UYRDHEJRPVSJFM-VSWVFQEASA-N
CH$LINK: LIPIDBANK VCA0005
CH$LINK: PUBCHEM CID:5289155

AC$INSTRUMENT: Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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.

PK$SPLASH: splash10-0udi-0000039000-26b3e6f5b30ff539c739
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  103.062 10040 22
  181.108 7194 16
  211.135 7793 17
  225.151 6047 13
  237.151 6580 14
  278.101 8833 19
  279.157 5133 11
  359.230 10640 23
  397.180 28470 62
  425.175 9908 22
  517.306 6084 13
  535.320 22350 48
  536.322 6151 13
  553.332 177900 386
  554.335 54210 118
  555.339 6938 15
  556.277 25630 56
  557.281 6553 14
  575.311 4864 11
  578.259 17570 38
  594.231 9911 22
  613.354 15890 34
  614.358 5608 12
  631.366 32300 70
  632.368 9661 21
  635.338 9083 20
  653.351 460400 999
  653.851 14840 32
  654.354 165200 358
  655.356 22780 49
  669.329 45490 99
  670.331 12690 28
//