MassBank Record: MSBNK-RIKEN_IMS-LQB00700
ACCESSION: MSBNK-RIKEN_IMS-LQB00700
RECORD_TITLE: PI 36:3; 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=172; MgfFile=160729_spleen_DHA_14_Neg; MgfId=625
CH$NAME: PI 36:3
CH$COMPOUND_CLASS: PI
CH$FORMULA: C45H81O13P
CH$EXACT_MASS: 860.541482
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37,40-45,48-52H,3-11,13,15-16,21-36H2,1-2H3,(H,53,54)/b14-12-,19-17-,20-18-
CH$LINK: INCHIKEY
MXJMOLQIXMJUEL-RQOIEFAZSA-N
CH$LINK: PUBCHEM
CID:138215541
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 8.368317
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 859.5327
PK$SPLASH: splash10-0a4i-0020000090-df1187b68c6099bcc1b6
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
78.96 50 3
96.969 30 1
152.994 162 10
223.0 217 13
224.065 16 0
241.01 1035 64
255.234 355 21
259.023 130 8
279.232 1092 67
281.25 1264 78
283.257 35 2
283.272 30 1
293.21 80 4
294.214 50 3
297.033 208 12
303.231 32 1
305.246 402 24
305.267 55 3
307.248 55 3
307.268 86 5
308.269 90 5
315.049 79 4
327.235 33 2
391.225 152 9
415.217 86 5
417.239 607 37
417.276 30 1
435.235 30 1
435.258 41 2
441.241 25 1
443.249 56 3
444.25 38 2
553.258 50 3
553.287 110 6
553.323 20 1
555.295 15 0
571.271 45 2
577.275 126 7
577.475 17 1
579.233 20 1
579.291 673 41
579.347 20 1
595.293 35 2
597.269 25 1
597.296 101 6
597.325 25 1
603.28 40 2
603.306 31 1
697.487 25 1
709.16 16 0
771.487 36 2
772.502 106 6
772.53 45 2
784.551 20 1
785.525 45 2
785.56 121 7
799.565 58 3
856.792 50 3
856.853 45 2
859.441 55 3
859.531 16139 999
859.788 23 1
860.525 40 2
860.564 40 2
//