MassBank Record: MSBNK-RIKEN_IMS-LQB00279
ACCESSION: MSBNK-RIKEN_IMS-LQB00279
RECORD_TITLE: PG 42:8; 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 spleen; TwoDicalId=111; MgfFile=160729_spleen_AA_17_Neg_never; MgfId=706
CH$NAME: PG 42:8
CH$COMPOUND_CLASS: PG
CH$FORMULA: C48H79O10P
CH$EXACT_MASS: 846.541087
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)CO
CH$IUPAC: InChI=1S/C48H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27,45-46,49-50H,3-4,9-10,15-16,21,23,26,28-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-
CH$LINK: INCHIKEY
VPSNROSTZAMHMK-QKMVADAXSA-N
CH$LINK: PUBCHEM
CID:138282218
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 8.176772
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 845.5375
PK$SPLASH: splash10-0f7k-0009000050-746131b326e6bb646be3
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
152.997 214 9
171.002 40 1
205.197 152 6
205.206 51 2
217.161 60 2
231.216 43 1
233.227 91 4
259.222 91 4
259.243 1062 48
281.248 172 7
283.244 40 1
285.218 63 2
287.266 193 8
287.281 255 11
302.278 90 4
303.232 17654 801
303.269 84 3
305.247 173 7
307.256 152 6
313.247 66 2
313.27 43 1
327.225 80 3
329.249 235 10
330.226 103 4
330.244 35 1
331.211 104 4
331.263 20337 923
331.306 79 3
333.269 45 2
359.229 103 4
439.226 60 2
457.239 50 2
466.327 131 5
485.263 103 4
505.353 20 0
513.247 81 3
513.271 100 4
516.304 20 0
531.252 91 4
531.28 131 5
541.292 131 5
559.277 81 3
559.298 203 9
663.534 52 2
809.522 30 1
811.547 30 1
827.509 33 1
827.567 91 4
842.88 95 4
842.942 33 1
844.526 23 1
845.536 22032 999
845.622 56 2
846.542 70 3
//