ACCESSION: MSBNK-RIKEN_IMS-LQB00470
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 muscle; TwoDicalId=461; MgfFile=160824_Muscle_normal_Neg_01; MgfId=657

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 8.556919
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 762.5262

PK$SPLASH: splash10-0f9i-0090005000-5d35f979d901c961f971
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  78.959 15 5
  152.991 9 3
  153.092 10 3
  168.043 51 18
  199.167 18 6
  224.071 50 18
  225.186 146 52
  226.492 9 3
  227.201 2754 998
  228.207 6 2
  241.217 8 2
  242.079 9 3
  252.424 14 5
  253.216 1741 631
  255.231 182 66
  279.222 5 1
  279.236 11 3
  281.217 6 2
  281.235 9 3
  281.249 25 9
  283.24 24 8
  283.261 5 1
  305.233 10 3
  305.254 15 5
  307.266 5 1
  327.224 30 10
  327.246 17 6
  329.251 14 5
  331.254 8 2
  343.218 18 6
  343.243 5 1
  389.207 7 2
  418.269 10 3
  432.259 5 1
  434.241 7 2
  434.266 28 10
  436.267 8 2
  436.282 25 9
  438.268 5 1
  450.249 6 2
  452.261 33 11
  452.284 56 20
  460.271 21 7
  460.291 22 7
  478.291 194 70
  480.307 13 4
  516.98 3 1
  554.905 4 1
  598.874 4 1
  615.449 3 1
  617.415 8 2
  643.433 4 1
  686.28 4 1
  686.321 9 3
  686.351 6 2
  687.515 6 2
  688.45 356 129
  688.486 2757 999
  688.582 9 3
  689.476 8 2
  689.518 5 1
  703.423 5 1
  703.455 22 7
  712.468 4 1
  762.446 9 3
  762.479 51 18
  762.505 225 81
  762.535 97 35
//