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MassBank Record: MSBNK-RIKEN_IMS-LQB00135

PC 38:2; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_IMS-LQB00135
RECORD_TITLE: PC 38:2; 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=1203; MgfFile=160901_Lung_DHA_Neg_15; MgfId=1299

CH$NAME: PC 38:2
CH$COMPOUND_CLASS: PC
CH$FORMULA: C46H88NO8P
CH$EXACT_MASS: 813.624752
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H88NO8P/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/h14,16,20,22,44H,6-13,15,17-19,21,23-43H2,1-5H3/b16-14-,22-20-
CH$LINK: INCHIKEY ZQLPLCXRBVPKGP-DYMXKLMASA-N
CH$LINK: PUBCHEM CID:14818952

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 11.26525
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 872.6367

PK$SPLASH: splash10-052b-0026000910-cb29dd88b9a2def668ac
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  168.04 53 20
  168.054 14 5
  217.002 13 4
  224.072 32 12
  253.216 12 4
  255.22 19 7
  255.235 81 30
  279.233 33 12
  281.245 59 22
  281.276 14 5
  283.263 685 259
  283.297 11 4
  306.301 29 10
  307.261 2637 999
  309.281 48 18
  311.295 14 5
  331.266 9 3
  335.29 139 52
  335.321 16 6
  337.317 16 6
  367.346 12 4
  368.368 9 3
  419.238 9 3
  490.329 72 27
  500.307 23 8
  501.311 4 1
  508.302 23 8
  508.328 49 18
  508.344 90 34
  514.332 32 12
  532.345 22 8
  650.615 12 4
  724.568 20 7
  725.569 25 9
  727.524 17 6
  751.588 27 10
  785.571 33 12
  796.101 15 5
  796.654 33 12
  797.601 35 13
  797.63 34 12
  797.665 45 17
  798.526 36 13
  798.558 562 213
  798.596 2381 902
  798.631 873 331
  798.697 41 15
  799.591 25 9
  810.659 18 6
  812.663 37 14
  813.537 17 6
  813.586 20 7
  826.651 22 8
  826.698 22 8
  872.572 24 9
  872.601 132 50
  872.631 168 63
  872.666 116 43
  872.716 22 8
//

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