ACCESSION: MSBNK-RIKEN_IMS-LQB00548
RECORD_TITLE: PC 40:9; 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=293; MgfFile=160824_Muscle_DHA_Neg_12; MgfId=604

CH$NAME: PC 40:9
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₈H₇₈NO₈P
CH$EXACT_MASS: 827.546502
CH$SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,29,31,35,37,46H,6-7,12-13,18-19,23,27-28,30,32-34,36,38-45H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,31-29-,37-35-
CH$LINK: INCHIKEY KQEBTLYBLYIGCO-HRBUQVTHSA-N
CH$LINK: PUBCHEM CID:138196394

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 8.51622
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 886.5593

PK$SPLASH: splash10-03fr-0032000090-9af25d82b9c8da8c6baa
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  78.956 10 3
  135.118 10 3
  168.037 30 9
  168.043 16 4
  168.047 10 3
  177.164 22 6
  191.175 10 3
  223.001 14 4
  224.067 44 13
  229.196 72 21
  241.011 34 10
  249.184 23 6
  255.228 18 5
  256.234 10 3
  269.252 9 2
  277.216 971 294
  279.233 40 12
  281.223 10 3
  281.235 12 3
  281.24 16 4
  281.246 28 8
  281.254 12 3
  282.253 26 7
  283.241 500 151
  284.268 10 3
  297.215 10 3
  301.223 22 6
  303.222 53 16
  303.236 57 17
  305.241 28 8
  306.249 20 6
  325.209 26 7
  327.232 1520 461
  391.22 9 2
  417.245 12 3
  420.263 18 5
  484.27 26 7
  484.299 16 4
  502.263 22 6
  502.291 279 84
  502.317 30 9
  504.311 8 2
  526.288 12 3
  534.297 28 8
  552.289 12 3
  552.32 18 5
  579.278 9 2
  580.291 18 5
  582.278 7 2
  722.501 26 7
  722.534 17 5
  741.486 9 2
  804.498 21 6
  804.531 12 3
  809.937 15 4
  812.492 546 165
  812.517 3294 999
  812.597 16 4
  812.644 10 3
  813.528 21 6
  826.507 11 3
  826.624 10 3
  827.462 22 6
  827.501 32 9
  883.732 6 1
  885.579 8 2
  886.467 12 3
  886.54 874 265
  886.571 343 104
  886.584 133 40
  886.655 6 1
//