MassBank Record: MSBNK-RIKEN_IMS-LQB00319
ACCESSION: MSBNK-RIKEN_IMS-LQB00319
RECORD_TITLE: PI 40:6; 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=407; MgfFile=160729_spleen_EPA_06_Neg; MgfId=592
CH$NAME: PI 40:6
CH$COMPOUND_CLASS: PI
CH$FORMULA: C49H83O13P
CH$EXACT_MASS: 910.557132
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,41,44-49,52-56H,3-4,6,8-10,12,14-16,20,24-25,27,29-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-
CH$LINK: INCHIKEY
CVDYOYNJWLXMAW-LKVUMQLBSA-N
CH$LINK: PUBCHEM
CID:138139338
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 8.435534
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 909.5504
PK$SPLASH: splash10-0a4i-0011000009-fa3463ad3f3d99f0d748
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
152.993 91 11
222.998 122 15
241.01 500 62
255.236 30 3
259.019 50 6
259.238 20 2
281.249 540 67
297.036 104 13
303.215 40 5
303.232 225 28
307.252 111 13
307.266 296 37
309.277 20 2
311.244 20 2
315.045 33 4
329.247 469 59
417.236 265 33
435.265 23 2
443.254 202 25
465.239 30 3
493.398 20 2
527.632 20 2
579.273 101 12
579.301 214 26
597.308 90 11
601.266 43 5
605.286 101 12
605.321 102 12
623.324 50 6
627.29 110 13
747.497 40 5
749.486 35 4
822.523 20 2
835.549 20 2
906.659 41 5
906.717 40 5
909.521 1265 159
909.554 7942 999
909.601 855 107
910.546 40 5
//