ACCESSION: MSBNK-RIKEN_IMS-LQB00124
RECORD_TITLE: PC 38:7; 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=77; MgfFile=160824_Muscle_DHA_Neg_12; MgfId=635

CH$NAME: PC 38:7
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₇₈NO₈P
CH$EXACT_MASS: 803.546502
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,18,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,24-23-,29-27-,35-33-
CH$LINK: INCHIKEY DLRNZUPJXRVWRW-LKDYKOESSA-N
CH$LINK: PUBCHEM CID:24778774

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 8.69875
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 862.5601

PK$SPLASH: splash10-000i-0054100910-5b1c2eb9e23e505101ce
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  121.104 90 3
  152.997 60 2
  168.028 51 2
  168.043 408 16
  177.163 94 3
  189.162 70 2
  191.176 130 5
  203.18 50 1
  223.004 51 2
  224.07 305 12
  229.195 652 26
  241.01 213 8
  241.198 65 2
  242.071 81 3
  249.186 196 7
  252.441 53 2
  253.216 8775 350
  279.22 91 3
  279.235 163 6
  280.242 152 6
  281.242 80 3
  282.252 86 3
  282.352 80 3
  283.24 4333 172
  283.275 105 4
  284.262 111 4
  297.215 40 1
  309.215 101 4
  327.23 12489 498
  328.232 42 1
  389.197 100 3
  407.212 41 1
  419.263 53 2
  420.254 70 2
  460.275 256 10
  460.296 133 5
  460.311 81 3
  478.248 90 3
  478.276 1141 45
  478.295 1698 67
  488.989 20 0
  493.268 30 1
  534.272 50 1
  534.299 172 6
  552.284 60 2
  552.313 111 4
  581.297 80 3
  582.303 90 3
  717.432 60 2
  743.437 60 2
  786.013 70 2
  786.07 90 3
  788.52 25051 999
  788.655 48 1
  789.492 70 2
  789.538 40 1
  803.44 61 2
  803.477 163 6
  803.53 81 3
  862.45 50 1
  862.53 1310 52
  862.557 2721 108
  862.601 364 14
//