ACCESSION: MSBNK-RIKEN_IMS-LQB00168
RECORD_TITLE: PC 42:11; 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 muscle; TwoDicalId=227; MgfFile=160824_Muscle_EPA_Neg_07; MgfId=487

CH$NAME: PC 42:11
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₅₀H₇₈NO₈P
CH$EXACT_MASS: 851.546502
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C50H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27-28,30-31,33-34,36-37,39,48H,6-7,12-13,18-19,24,26,29,32,35,38,40-47H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-,39-37-
CH$LINK: INCHIKEY PRAHGYJIPXTSPA-XQSFYUSASA-N
CH$LINK: PUBCHEM CID:9919063

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 8.467885
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 910.5597

PK$SPLASH: splash10-000i-0015010092-1a8dda67899b76034ea7
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  177.17 50 10
  224.068 91 19
  229.197 101 21
  249.191 40 8
  253.214 30 6
  255.23 40 8
  257.222 40 8
  257.227 30 6
  257.236 91 19
  281.242 50 10
  283.242 775 167
  301.204 174 37
  301.215 959 207
  301.227 264 57
  302.474 31 6
  309.218 20 4
  310.281 21 4
  327.218 409 88
  327.233 2437 527
  327.249 240 51
  329.26 43 9
  417.24 30 6
  437.199 30 6
  508.265 40 8
  526.268 82 17
  526.275 102 22
  526.286 235 50
  526.297 92 19
  526.304 71 15
  526.314 72 15
  526.323 61 13
  534.294 20 4
  552.283 30 6
  552.312 91 19
  833.964 21 4
  836.464 188 40
  836.472 305 66
  836.497 900 194
  836.505 1165 252
  836.527 4618 999
  836.594 55 11
  836.615 56 12
  851.489 30 6
  910.48 72 15
  910.505 112 24
  910.514 143 30
  910.522 154 33
  910.531 163 35
  910.544 254 55
  910.552 255 55
  910.565 540 116
  910.578 234 50
  910.612 60 12
//