ACCESSION: MSBNK-RIKEN_IMS-LQB00511
RECORD_TITLE: PC 38:8; 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=442; MgfFile=160824_Muscle_DHA_Neg_12; MgfId=565

CH$NAME: PC 38:8
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₇₆NO₈P
CH$EXACT_MASS: 801.530852
CH$SMILES: CCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H76NO8P/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/h8,10-11,13-14,16-17,19-21,23-24,27,29,33,35,44H,6-7,9,12,15,18,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,13-11-,16-14-,19-17-,21-20-,24-23-,29-27-,35-33-
CH$LINK: INCHIKEY GQTMDGAVIYVIDL-RVTNGMKESA-N
CH$LINK: PUBCHEM CID:138163135

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 8.393863
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 860.5447

PK$SPLASH: splash10-01p9-0053100950-ff2995c5d7bf879f7186
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  78.956 26 9
  96.969 13 4
  168.038 38 14
  168.046 23 8
  191.176 13 4
  203.18 14 5
  223.0 16 6
  224.067 106 39
  229.19 101 38
  229.208 23 8
  241.01 168 63
  251.174 23 8
  251.2 1308 493
  255.221 26 9
  255.235 16 6
  259.021 13 4
  279.221 16 6
  279.234 78 29
  280.233 89 33
  281.24 68 25
  281.253 122 46
  282.251 99 37
  283.241 554 208
  297.025 16 6
  306.243 17 6
  326.197 18 6
  327.233 1751 660
  387.178 18 6
  415.226 32 12
  417.229 44 16
  417.254 23 8
  418.242 29 10
  436.272 28 10
  458.248 43 16
  458.266 48 18
  458.281 47 17
  476.267 245 92
  476.289 195 73
  476.313 20 7
  480.33 6 2
  485.612 6 2
  491.228 6 2
  508.342 7 2
  534.29 17 6
  546.9 9 3
  552.285 16 6
  552.308 36 13
  553.268 6 2
  577.273 30 11
  578.285 32 12
  579.29 35 13
  580.287 29 10
  580.319 19 7
  598.312 16 6
  698.478 10 3
  778.496 40 15
  782.525 10 3
  784.027 22 8
  786.413 12 4
  786.448 170 64
  786.475 742 279
  786.485 822 310
  786.505 2651 999
  786.533 541 204
  787.49 38 14
  801.435 19 7
  801.473 70 26
  857.811 30 11
  860.498 788 297
  860.535 2251 849
  861.527 13 4
//