ACCESSION: MSBNK-RIKEN_IMS-LQB00092
RECORD_TITLE: PC 31:0; 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 lung; TwoDicalId=174; MgfFile=160901_Lung_AA_Neg_17_never; MgfId=981

CH$NAME: PC 31:0
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₃₉H₇₈NO₈P
CH$EXACT_MASS: 719.546502
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
CH$IUPAC: InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3
CH$LINK: INCHIKEY LLHISNQVRRYJGL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14818904

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 9.385274
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 778.5575

PK$SPLASH: splash10-0zfu-0090000500-d9cf38ae4392d5354c5c
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  168.041 285 24
  224.065 275 23
  227.202 155 13
  240.463 148 12
  241.216 11796 999
  242.087 63 5
  254.437 72 6
  255.198 93 7
  255.233 9600 813
  256.237 41 3
  269.249 101 8
  281.254 30 2
  282.247 20 1
  283.257 50 4
  284.262 40 3
  303.234 55 4
  377.205 33 2
  391.077 20 1
  391.229 50 4
  406.289 40 3
  448.277 132 11
  448.3 60 5
  462.289 204 17
  462.307 82 6
  462.318 143 12
  466.283 367 31
  466.304 132 11
  480.308 662 56
  480.351 20 1
  494.3 30 2
  522.47 23 1
  628.527 70 5
  633.449 33 2
  659.464 20 1
  702.332 35 2
  702.567 30 2
  704.494 1730 146
  704.519 11744 995
  705.514 43 3
  718.54 30 2
  719.453 50 4
  719.492 132 11
  746.535 40 3
  778.51 112 9
  778.546 407 34
  778.575 377 31
  778.605 81 6
//