MassBank Record: MSBNK-RIKEN_IMS-LQB00708
ACCESSION: MSBNK-RIKEN_IMS-LQB00708
RECORD_TITLE: PI 38:7; 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=2107; MgfFile=160729_spleen_EPA_10_Neg; MgfId=519
CH$NAME: PI 38:7
CH$COMPOUND_CLASS: PI
CH$FORMULA: C47H77O13P
CH$EXACT_MASS: 880.510182
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H77O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,28,30,39,42-47,50-54H,3-4,6,8-10,15-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-
CH$LINK: INCHIKEY
PJGBJPJEYMOHKG-WJFLDVDQSA-N
CH$LINK: PUBCHEM
CID:138235964
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 7.911642
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 879.5082
PK$SPLASH: splash10-004i-0010010090-8cadcb24b965e9e2f541
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
223.003 40 68
241.012 60 102
279.217 25 42
279.233 121 206
301.207 15 25
301.212 25 42
301.222 20 34
301.229 15 25
315.042 10 17
415.215 10 17
437.211 25 42
543.271 10 17
577.251 15 25
577.261 20 34
577.272 25 42
577.284 65 111
595.274 35 59
599.265 20 34
817.488 15 25
819.501 16 27
879.464 87 148
879.472 179 305
879.481 148 252
879.489 179 305
879.513 585 999
879.531 128 218
879.539 112 191
879.573 30 51
879.627 10 17
879.635 15 25
//