ACCESSION: MSBNK-RIKEN_IMS-LQB00085
RECORD_TITLE: PC 30:1; 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=150; MgfFile=160901_Lung_AA_Neg_17; MgfId=678

CH$NAME: PC 30:1
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₃₈H₇₄NO₈P
CH$EXACT_MASS: 703.515202
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
CH$IUPAC: InChI=1S/C38H74NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h16,18,36H,6-15,17,19-35H2,1-5H3/b18-16-
CH$LINK: INCHIKEY XGGMHQYOVYWRLV-VLGSPTGOSA-N
CH$LINK: PUBCHEM CID:24778616

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 8.588853
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 762.5246

PK$SPLASH: splash10-0f9i-0090005100-43a03427810d8f9e4715
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  152.995 80 21
  168.043 91 24
  224.066 60 16
  225.176 275 74
  225.187 551 148
  225.197 174 46
  227.201 1803 486
  252.425 62 16
  253.217 3261 879
  255.227 674 181
  255.241 542 146
  281.249 692 186
  283.256 70 18
  284.253 80 21
  284.273 70 18
  285.263 65 17
  303.228 40 10
  329.238 40 10
  391.229 60 16
  392.23 40 10
  393.222 40 10
  420.26 40 10
  421.258 80 21
  437.266 43 11
  438.263 50 13
  452.282 254 68
  460.272 40 10
  462.29 60 16
  478.281 121 32
  480.302 60 16
  491.267 20 5
  673.474 33 8
  674.483 33 8
  675.437 50 13
  675.484 274 73
  675.533 72 19
  686.281 20 5
  686.419 21 5
  687.516 20 5
  688.426 135 36
  688.482 3708 999
  688.508 919 247
  688.547 170 45
  689.47 21 5
  702.293 23 6
  702.495 20 5
  703.457 40 10
  712.492 40 10
  747.528 43 11
  762.491 194 52
  762.522 460 124
  762.548 224 60
//