ACCESSION: MSBNK-RIKEN_IMS-LQB00503
RECORD_TITLE: PC 40:0; 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 brain; TwoDicalId=455; MgfFile=160720_brain_AA_18_Neg; MgfId=2364

CH$NAME: PC 40:0
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₈H₉₆NO₈P
CH$EXACT_MASS: 845.687352
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
CH$IUPAC: InChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3
CH$LINK: INCHIKEY UEWKKZXJWBVMLY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:138270315

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 13.26266
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 904.6999

PK$SPLASH: splash10-001i-0033000091-0740fb9643033c27719d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  141.026 33 3
  151.474 30 3
  168.042 91 10
  224.069 81 9
  227.2 41 4
  237.224 31 3
  255.231 3446 412
  283.256 92 11
  283.266 194 23
  311.292 306 36
  331.261 30 3
  339.322 766 91
  353.336 21 2
  359.298 30 3
  365.33 20 2
  367.354 2904 347
  368.965 20 2
  395.401 33 3
  410.994 20 2
  480.314 122 14
  503.334 30 3
  508.347 33 3
  532.971 30 3
  536.369 40 4
  565.477 50 5
  574.42 73 8
  576.989 30 3
  592.428 214 25
  592.472 50 5
  629.517 20 2
  630.515 20 2
  648.618 70 8
  648.665 30 3
  664.666 40 4
  666.633 20 2
  682.637 20 2
  692.647 50 5
  822.647 80 9
  828.059 72 8
  830.595 105 12
  830.656 8360 999
  830.684 2265 270
  830.731 140 16
  831.642 70 8
  844.636 40 4
  844.7 122 14
  844.728 122 14
  845.575 35 4
  845.643 53 6
  857.704 60 7
  858.726 50 5
  904.539 20 2
  904.637 147 17
  904.671 591 70
  904.698 583 69
  904.721 336 40
  904.775 71 8
//