ACCESSION: MSBNK-RIKEN_IMS-LQB00127
RECORD_TITLE: PC 35:2; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2016.10.03)
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse small intestine; TwoDicalId=471; MgfFile=160907_Small_Intestine_DHA_Neg_14; MgfId=1290

CH$NAME: PC 35:2
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₃H₈₂NO₈P
CH$EXACT_MASS: 771.577802
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,41H,6-13,15,17-19,21,23-40H2,1-5H3/b16-14-,22-20-
CH$LINK: INCHIKEY ZSKWZJYUVZYDQU-DYMXKLMASA-N
CH$LINK: PUBCHEM CID:14818910

AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.752016
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.

MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 830.5896

PK$SPLASH: splash10-056r-0090000600-e311f218966bcb153555
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  168.041 91 21
  255.23 387 89
  265.219 30 6
  269.247 1419 327
  269.275 62 14
  278.35 31 7
  279.23 4330 999
  281.244 31 7
  283.247 73 16
  293.246 30 6
  327.228 50 11
  329.236 63 14
  420.274 20 4
  429.282 20 4
  436.284 20 4
  437.286 20 4
  438.296 33 7
  458.261 93 21
  476.313 60 13
  480.306 20 4
  486.292 90 20
  494.308 122 28
  494.324 204 47
  504.309 50 11
  711.507 20 4
  748.501 81 18
  748.527 163 37
  756.546 4268 985
  756.613 62 14
  770.567 21 4
  771.478 33 7
  771.554 20 4
  830.56 91 21
  830.584 255 58
//