ACCESSION: MSBNK-RIKEN_IMS-LQB00108
RECORD_TITLE: PC 36:3; 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=61; MgfFile=160824_Muscle_normal_Neg_01_sute; MgfId=959

CH$NAME: PC 36:3
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₄H₈₂NO₈P
CH$EXACT_MASS: 783.577802
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,42H,6-7,9,11-13,15,17-19,22-41H2,1-5H3/b10-8-,16-14-,21-20-
CH$LINK: INCHIKEY FHYXYDNOQOCPNC-XSMZTDTHSA-N
CH$LINK: PUBCHEM CID:14818931

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 9.597166
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 842.5931

PK$SPLASH: splash10-0aor-0039000800-1d0378bd9c82f6c08cae
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  152.993 50 0
  168.042 611 11
  207.213 40 0
  224.066 540 10
  233.232 40 0
  242.076 60 1
  254.443 177 3
  255.19 53 1
  255.232 15833 308
  256.237 40 0
  261.256 172 3
  279.231 756 14
  281.246 397 7
  283.247 50 0
  287.225 60 1
  287.244 101 1
  303.232 60 1
  304.232 50 0
  304.274 60 1
  304.296 148 2
  305.125 65 1
  305.247 51355 999
  306.248 60 1
  329.241 43 0
  391.22 121 2
  406.271 60 1
  418.249 55 1
  441.249 60 1
  456.287 70 1
  462.283 286 5
  462.303 684 13
  480.253 55 1
  480.307 3355 65
  480.369 50 0
  495.252 20 0
  495.292 23 0
  504.302 20 0
  506.315 30 0
  512.299 359 6
  512.327 163 3
  530.286 60 1
  530.311 408 7
  530.335 113 2
  611.054 45 0
  697.475 170 3
  723.486 90 1
  746.516 83 1
  766.086 83 1
  766.124 100 1
  766.15 60 1
  768.438 53 1
  768.551 46461 904
  769.543 131 2
  769.588 71 1
  782.568 43 0
  783.497 285 5
  783.516 235 4
  783.54 62 1
  842.586 4156 80
  842.612 846 16
  842.641 217 4
//