ACCESSION: MSBNK-RIKEN_IMS-LQB00498
RECORD_TITLE: PC 38:4; 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=122; MgfFile=160824_Muscle_AA_Neg_20; MgfId=1086

CH$NAME: PC 38:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₄NO₈P
CH$EXACT_MASS: 809.593452
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H84NO8P/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/h8,10,14,16,20-21,23-24,44H,6-7,9,11-13,15,17-19,22,25-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-
CH$LINK: INCHIKEY HUAVKOMRGUBYMK-LTFXTMEVSA-N
CH$LINK: PUBCHEM CID:138172457

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 9.926497
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 868.6055

PK$SPLASH: splash10-000x-0026000910-eb47722bd12da20f7c21
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  168.042 276 12
  205.116 50 2
  224.063 193 8
  224.08 113 5
  233.232 84 3
  254.428 51 2
  254.457 42 1
  255.233 5383 245
  256.237 60 2
  281.248 223 10
  282.255 153 6
  283.262 153 6
  287.253 61 2
  287.273 254 11
  303.22 117 5
  303.234 162 7
  303.252 30 1
  313.253 40 1
  330.224 156 7
  330.501 35 1
  331.263 15208 692
  462.274 91 4
  462.294 173 7
  462.323 40 1
  480.306 1223 55
  508.352 20 0
  538.336 130 5
  556.321 111 5
  556.354 101 4
  723.498 63 2
  749.526 50 2
  792.06 93 4
  794.469 84 3
  794.563 21947 999
  794.763 39 1
  795.575 54 2
  809.52 193 8
  809.552 70 3
  868.537 70 3
  868.573 318 14
  868.591 985 44
  868.618 1061 48
  868.662 81 3
//