MassBank Record: MSBNK-RIKEN_IMS-LQB00326
ACCESSION: MSBNK-RIKEN_IMS-LQB00326
RECORD_TITLE: PI 40:8; 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 muscle; TwoDicalId=629; MgfFile=160824_Muscle_AA_Neg_17; MgfId=561
CH$NAME: PI 40:8
CH$COMPOUND_CLASS: PI
CH$FORMULA: C49H79O13P
CH$EXACT_MASS: 906.525832
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,41,44-49,52-56H,3-4,9-10,15-16,21-22,27-40H2,1-2H3,(H,57,58)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-
CH$LINK: INCHIKEY
YBEMGRPVONAHOT-CKKCRWTASA-N
CH$LINK: PUBCHEM
CID:138302649
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 8.06666
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 905.5183
PK$SPLASH: splash10-0a4i-0011000009-7adaabdaebfd0c704a9c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
134.985 9 7
152.989 9 7
222.999 36 31
241.011 101 87
255.232 22 19
259.241 17 14
279.229 20 17
283.255 12 10
297.039 15 13
303.23 182 157
303.247 35 30
315.04 18 15
327.224 9 7
375.215 6 5
415.226 17 14
419.26 15 13
436.299 6 5
439.216 53 46
439.24 27 23
569.635 6 5
577.267 6 5
601.271 55 47
601.294 39 33
619.283 35 30
705.437 6 5
743.452 14 12
823.496 25 21
823.55 23 19
829.524 6 5
831.517 18 15
844.577 6 5
845.395 6 5
845.465 6 5
873.496 9 7
887.476 7 6
887.58 7 6
902.654 11 9
905.468 263 228
905.514 1152 999
905.609 19 16
906.51 10 8
//