MassBank Record: MSBNK-RIKEN_IMS-LQB00678
ACCESSION: MSBNK-RIKEN_IMS-LQB00678
RECORD_TITLE: PI 34:1; 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 small intestine; TwoDicalId=271; MgfFile=160907_Small_Intestine_DHA_Neg_11_never; MgfId=904
CH$NAME: PI 34:1
CH$COMPOUND_CLASS: PI
CH$FORMULA: C43H81O13P
CH$EXACT_MASS: 836.541482
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-
CH$LINK: INCHIKEY
PDLAMJKMOKWLAJ-ZCXUNETKSA-N
CH$LINK: PUBCHEM
CID:138234040
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 8.577491
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 835.5323
PK$SPLASH: splash10-000i-0030010090-f6741120e4ee3c512318
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
78.959 143 7
152.995 295 16
204.988 30 1
223.002 427 23
241.01 1254 68
253.217 40 2
255.232 2253 123
256.231 63 3
259.02 111 6
279.232 143 7
281.189 21 1
281.246 2301 126
282.257 20 1
283.26 71 3
297.032 142 7
297.046 91 4
297.097 20 1
315.046 101 5
335.605 20 1
391.222 1051 57
392.233 20 1
409.235 80 4
417.238 255 13
419.254 30 1
463.564 20 1
524.799 23 1
551.503 20 1
553.275 1367 74
565.8 20 1
571.279 183 10
571.316 30 1
579.275 173 9
579.299 194 10
597.304 50 2
673.492 60 3
699.476 20 1
753.519 35 1
757.489 30 1
785.505 20 1
803.498 91 4
832.863 40 2
832.944 20 1
835.198 22 1
835.456 50 2
835.528 18261 999
835.64 34 1
836.519 20 1
//