ACCESSION: MSBNK-MSSJ-MSJ00165
RECORD_TITLE: Peridinin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+Na]+; CE 20 V.
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: CONE_VOLTAGE was 20 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$NAME: Peridininol
CH$COMPOUND_CLASS: Natural product; carotenoids; xanthophyll
CH$FORMULA: C₃₇H₄₈O₆
CH$EXACT_MASS: 588.3451
CH$SMILES: C/C(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C=C=C4[C@](C[C@H](CC4(C)C)O)(C)O
CH$IUPAC: InChI=1S/C37H48O6/c1-25(15-16-31-33(3,4)21-28(38)23-35(31,7)41)13-11-9-10-12-14-26(2)19-30-20-27(32(40)42-30)17-18-37-34(5,6)22-29(39)24-36(37,8)43-37/h9-15,17-20,28-29,38-39,41H,21-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,30-19-/t16?,28-,29-,35+,36+,37-/m0/s1
CH$LINK: CHEMSPIDER 59700174
CH$LINK: INCHIKEY GWNBJBMUGIZCIP-VWLXYMLYSA-N
CH$LINK: PUBCHEM CID:101764618

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$FOCUSED_ION: ION_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_M/Z 611.3343

PK$SPLASH: splash10-03di-0000009000-ad15663069df13aafd69
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  520.268 82 10
  548.971 80 10
  550.333 115 14
  566.353 100 13
  567.34 119 15
  593.323 361 45
  593.355 88 11
  594.32 114 14
  611.336 7931 999
  612.341 2247 283
  613.342 236 30
  613.369 140 18
//