MassBank Record: MSBNK-RIKEN_IMS-LQB00342
ACCESSION: MSBNK-RIKEN_IMS-LQB00342
RECORD_TITLE: PS 38:5; 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 lung; TwoDicalId=599; MgfFile=160901_Lung_normal_Neg_01_sute; MgfId=394
CH$NAME: PS 38:5
CH$COMPOUND_CLASS: PS
CH$FORMULA: C44H76NO10P
CH$EXACT_MASS: 809.520682
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,40-41H,3-4,6,8-10,12,14-16,20,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,19-17-,21-18-,24-22-
CH$LINK: INCHIKEY
YEPDLFVZBAYNRO-HAGCXRLMSA-N
CH$LINK: PUBCHEM
CID:138303740
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 8.38092
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 808.5045
PK$SPLASH: splash10-0ac0-0193500860-99f83326c70c7b49f6ef
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
152.998 182 337
255.231 234 434
264.962 20 37
267.201 20 37
269.228 20 37
271.22 30 55
279.233 104 192
280.238 60 111
281.244 539 999
281.256 276 512
283.262 71 131
284.273 50 92
303.214 70 129
303.233 173 320
303.25 61 113
329.245 50 92
345.233 61 113
391.229 63 116
409.223 40 74
417.223 111 205
417.244 255 473
417.267 50 92
419.25 60 111
435.237 81 150
435.26 110 204
439.212 53 98
457.219 33 61
720.463 23 42
721.429 92 170
721.471 490 909
721.491 255 473
721.516 142 263
726.521 20 37
734.515 40 74
745.522 23 42
746.474 90 166
746.494 81 150
746.516 81 150
790.538 80 148
808.457 72 133
808.492 357 662
808.519 459 851
808.554 205 380
//