ACCESSION: MSBNK-RIKEN_IMS-LQB00504
RECORD_TITLE: PC 40:1; 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 spleen; TwoDicalId=411; MgfFile=160729_spleen_normal_02_Neg_never; MgfId=1797

CH$NAME: PC 40:1
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₈H₉₄NO₈P
CH$EXACT_MASS: 843.671702
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCCCC
CH$IUPAC: InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h22-23,46H,6-21,24-45H2,1-5H3/b23-22-
CH$LINK: INCHIKEY BTLDQGKXGHSRQN-FCQUAONHSA-N
CH$LINK: PUBCHEM CID:138130353

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 13.07663
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 902.6884

PK$SPLASH: splash10-004i-0032000291-69314be4b462615ec39f
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  141.017 71 12
  168.042 132 23
  224.072 40 7
  227.203 43 7
  253.125 21 3
  253.212 43 7
  254.443 31 5
  255.113 60 10
  255.229 2329 409
  255.242 467 82
  267.232 20 3
  281.244 600 105
  283.264 181 31
  309.276 50 8
  311.292 45 7
  337.303 326 57
  337.32 183 32
  339.319 50 8
  339.327 121 21
  339.334 51 8
  339.347 51 8
  365.336 919 161
  365.346 327 57
  365.351 347 60
  365.357 193 33
  365.368 102 17
  365.379 40 7
  449.311 40 7
  462.301 40 7
  480.316 115 20
  488.333 20 3
  508.341 20 3
  564.392 20 3
  572.406 60 10
  590.411 135 23
  628.532 60 10
  646.614 234 41
  728.598 43 7
  755.602 33 5
  760.621 60 10
  799.6 123 21
  799.622 156 27
  799.66 1063 186
  799.687 497 87
  799.72 112 19
  800.663 51 8
  826.123 57 10
  826.681 62 10
  828.604 375 65
  828.612 598 105
  828.628 1080 189
  828.652 5693 999
  828.707 355 62
  828.718 152 26
  842.706 160 28
  843.62 93 16
  902.63 50 8
  902.638 40 7
  902.647 82 14
  902.655 123 21
  902.664 133 23
  902.672 184 32
  902.681 275 48
  902.689 214 37
  902.698 225 39
  902.706 133 23
  902.715 132 23
  902.723 102 17
  902.74 72 12
//