ACCESSION: MSBNK-RIKEN_IMS-LQB00520
RECORD_TITLE: PC 38:1; 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 brain; TwoDicalId=466; MgfFile=160720_brain_AA_19_Neg; MgfId=1990

CH$NAME: PC 38:1
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₉₀NO₈P
CH$EXACT_MASS: 815.640402
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,44H,6-19,21,23-43H2,1-5H3/b22-20-
CH$LINK: INCHIKEY PDGHHNMEFVJAAM-XDOYNYLZSA-N
CH$LINK: PUBCHEM CID:138233987

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 12.27922
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 874.6551

PK$SPLASH: splash10-0udi-0033000090-120c76ef774644f8cf12
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  168.04 60 7
  224.07 81 10
  253.211 91 12
  253.229 51 6
  255.222 82 10
  255.234 173 22
  280.368 42 5
  281.247 2885 381
  283.263 1031 136
  308.237 21 2
  308.321 43 5
  309.277 2665 352
  311.295 1184 156
  337.31 152 20
  339.327 82 10
  341.383 20 2
  355.328 60 7
  356.324 50 6
  357.338 23 3
  367.353 33 4
  369.355 33 4
  396.352 33 4
  418.238 30 3
  440.726 20 2
  480.311 20 2
  488.299 20 2
  490.324 65 8
  503.355 40 5
  504.353 40 5
  505.354 50 6
  506.325 60 7
  508.337 192 25
  518.357 50 6
  536.366 203 26
  588.571 40 5
  618.586 70 9
  633.614 50 6
  634.604 100 13
  636.567 326 43
  636.597 448 59
  636.622 142 18
  727.597 50 6
  748.592 50 6
  787.594 121 16
  796.632 121 16
  798.633 73 9
  799.662 116 15
  800.563 242 32
  800.613 7562 999
  800.639 1319 174
  800.669 408 53
  801.605 70 9
  814.647 194 25
  814.674 306 40
  814.712 51 6
  815.569 111 14
  828.646 50 6
  874.612 91 12
  874.625 194 25
  874.644 571 75
  874.658 255 33
  874.672 214 28
  874.683 112 14
//