MassBank Record: MSBNK-RIKEN_IMS-LQB00676
ACCESSION: MSBNK-RIKEN_IMS-LQB00676
RECORD_TITLE: PI 32:1; LC-ESI-QTOF; MS2
DATE: 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=2657; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=755
CH$NAME: PI 32:1
CH$COMPOUND_CLASS: PI
CH$FORMULA: C41H77O13P
CH$EXACT_MASS: 809.03
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC
CH$IUPAC: InChI=1S/C41H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33,36-41,44-48H,3-13,15,17-32H2,1-2H3,(H,49,50)/b16-14-
CH$LINK: INCHIKEY
QAWXBJDYTIBLRK-PEZBUJJGSA-N
CH$LINK: PUBCHEM
CID:138241787
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 8.198328
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 807.5014
PK$SPLASH: splash10-0a4i-0031000090-ee7ba365f289c143e04b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
152.996 30 45
158.975 30 45
222.999 20 30
241.017 40 60
253.216 70 105
255.231 121 182
259.021 30 45
269.246 60 90
283.244 30 45
284.262 20 30
297.039 20 30
327.234 60 90
389.208 20 30
391.231 60 90
415.348 20 30
551.26 20 30
553.279 60 90
720.502 40 60
807.461 101 152
807.496 662 999
807.522 235 354
//