ACCESSION: MSBNK-RIKEN_IMS-LQB00505
RECORD_TITLE: PC 32:2; 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=192; MgfFile=160901_Lung_normal_Neg_03; MgfId=560

CH$NAME: PC 32:2
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₀H₇₆NO₈P
CH$EXACT_MASS: 729.530852
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
CH$IUPAC: InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16-,19-17-
CH$LINK: INCHIKEY GPWHCUUIQMGELX-YGGBKCGDSA-N
CH$LINK: PUBCHEM CID:10462648

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 8.707123
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 788.5405

PK$SPLASH: splash10-0imi-0090000600-528004ffb0d262188aa6
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  78.959 71 12
  153.002 43 7
  168.047 124 21
  224.066 151 26
  227.2 1172 202
  251.203 156 26
  253.215 5525 955
  255.226 44 7
  261.221 31 5
  278.367 42 7
  279.231 3114 538
  280.235 50 8
  281.239 80 13
  282.253 91 15
  283.266 132 22
  284.265 192 33
  285.263 30 5
  417.223 63 10
  418.225 40 6
  419.25 40 6
  420.251 120 20
  434.26 60 10
  436.243 40 6
  452.276 151 26
  460.266 121 20
  478.262 74 12
  478.281 113 19
  478.304 141 24
  504.296 40 6
  511.441 31 5
  699.458 20 3
  700.499 60 10
  701.446 71 12
  701.468 61 10
  701.494 173 29
  701.525 50 8
  713.488 21 3
  714.434 354 61
  714.487 5784 999
  714.551 73 12
  729.435 43 7
  729.481 33 5
  788.465 50 8
  788.504 407 70
  788.538 255 44
  788.569 80 13
//