ACCESSION: MSBNK-RIKEN_IMS-LQB00485
RECORD_TITLE: PC 32:1; 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=14; MgfFile=160901_Lung_normal_Neg_03; MgfId=735

CH$NAME: PC 32:1
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₀H₇₈NO₈P
CH$EXACT_MASS: 731.546502
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
CH$IUPAC: InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,38H,6-16,18,20-37H2,1-5H3/b19-17-
CH$LINK: INCHIKEY QIBZFHLFHCIUOT-ZPHPHTNESA-N
CH$LINK: PUBCHEM CID:6443090

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 9.167537
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 790.5581

PK$SPLASH: splash10-1000-0090000300-f2d77ad856f27d2da77d
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  78.96 406 3
  96.971 19 0
  122.986 14 0
  134.987 14 0
  152.994 211 1
  168.042 2119 16
  206.057 64 0
  224.067 2437 18
  227.199 170 1
  235.204 101 0
  237.223 37 0
  242.077 205 1
  252.425 523 4
  252.462 26 0
  253.215 130237 999
  254.22 132 1
  254.352 14 0
  254.391 16 0
  254.434 251 1
  254.992 19 0
  255.23 65424 502
  255.786 15 0
  256.235 81 0
  257.483 17 0
  257.788 15 0
  281.245 885 6
  283.261 544 4
  284.265 376 2
  285.268 184 1
  303.233 15 0
  305.25 12 0
  327.229 104 0
  331.247 81 0
  331.261 277 2
  389.183 20 0
  389.206 73 0
  391.217 318 2
  404.246 74 0
  404.264 42 0
  406.263 122 0
  407.21 14 0
  409.223 46 0
  409.246 20 0
  417.232 41 0
  418.222 7 0
  418.236 22 0
  419.247 323 2
  420.243 135 1
  420.26 61 0
  421.256 121 0
  435.243 14 0
  437.248 25 0
  437.266 42 0
  438.258 55 0
  438.279 37 0
  439.262 60 0
  452.26 17 0
  452.278 17 0
  460.275 1234 9
  460.86 12 0
  462.287 2594 19
  464.304 16 0
  475.249 6 0
  476.261 21 0
  476.788 14 0
  476.816 5 0
  477.265 4 0
  478.282 2611 20
  478.767 16 0
  478.788 22 0
  478.817 21 0
  479.368 6 0
  480.028 6 0
  480.204 5 0
  480.301 8997 69
  480.487 7 0
  481.292 13 0
  481.316 14 0
  486.084 7 0
  488.302 8 0
  493.25 9 0
  493.283 6 0
  495.26 24 0
  495.277 6 0
  498.752 5 0
  504.985 14 0
  505.166 15 0
  505.225 15 0
  506.284 11 0
  506.316 6 0
  507.586 18 0
  508.835 12 0
  511.396 27 0
  512.167 16 0
  520.285 7 0
  522.318 11 0
  573.346 6 0
  645.381 7 0
  645.411 59 0
  645.437 165 1
  645.468 33 0
  671.406 12 0
  671.434 64 0
  671.46 100 0
  700.48 24 0
  701.504 18 0
  702.491 120 0
  702.521 20 0
  702.534 16 0
  703.503 714 5
  714.178 31 0
  714.2 68 0
  714.243 452 3
  714.279 98 0
  714.31 31 0
  716.149 15 0
  716.298 16 0
  716.339 27 0
  716.421 30 0
  716.506 68948 529
  716.597 17 0
  716.951 13 0
  717.026 14 0
  717.255 17 0
  717.512 335 2
  717.558 33 0
  720.146 13 0
  720.784 13 0
  730.497 12 0
  731.411 24 0
  731.47 1067 8
  731.547 15 0
  788.013 12 0
  788.049 13 0
  788.086 17 0
  790.54 9369 71
  791.562 15 0
//