ACCESSION: MSBNK-RIKEN_IMS-LQB00499
RECORD_TITLE: PC 38:5; 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=22; MgfFile=160824_Muscle_EPA_Neg_06; MgfId=805

CH$NAME: PC 38:5
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-
CH$LINK: INCHIKEY ARDJUHDXABDVFH-BPFCGSCHSA-N
CH$LINK: PUBCHEM CID:24778738

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 9.418758
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 866.5901

PK$SPLASH: splash10-004l-0049100810-efce4a40b3d99688adff
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  78.958 184 3
  152.996 90 1
  168.042 947 15
  179.179 91 1
  205.192 111 1
  224.067 1214 19
  231.196 82 1
  231.214 532 8
  242.08 184 3
  251.198 254 4
  251.211 114 1
  254.441 135 2
  255.232 24099 396
  256.237 63 1
  257.216 60 0
  257.24 52 0
  259.173 95 1
  259.244 202 3
  273.177 60 0
  281.244 919 15
  281.254 296 4
  281.259 213 3
  283.246 102 1
  285.257 3312 54
  303.231 3033 49
  311.227 101 1
  311.243 121 1
  327.231 121 1
  328.183 60 0
  328.216 316 5
  329.246 60751 999
  330.256 53 0
  391.226 120 1
  406.263 91 1
  409.23 50 0
  444.916 45 0
  462.271 132 2
  462.297 1387 22
  465.243 80 1
  478.808 82 1
  480.284 837 13
  480.306 4752 78
  480.326 1185 19
  488.303 132 2
  495.27 33 0
  497.689 30 0
  506.306 71 1
  506.324 327 5
  510.304 30 0
  528.304 40 0
  536.294 194 3
  536.312 458 7
  536.344 102 1
  554.32 591 9
  721.453 50 0
  721.497 100 1
  747.493 161 2
  790.026 122 2
  790.052 214 3
  790.086 143 2
  791.539 55 0
  791.614 80 1
  792.401 122 2
  792.548 58984 970
  793.02 46 0
  793.069 52 0
  793.542 166 2
  793.565 152 2
  807.475 91 1
  807.507 643 10
  807.549 226 3
  866.519 135 2
  866.546 901 14
  866.582 4754 78
  866.61 2197 36
  866.635 388 6
//