MassBank Record: MSBNK-RIKEN_IMS-LQB00377
ACCESSION: MSBNK-RIKEN_IMS-LQB00377
RECORD_TITLE: SM d34:2; 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 kidney; TwoDicalId=61; MgfFile=160827_Kidney_normal_Neg_01_sute; MgfId=901
CH$NAME: SM d34:2
CH$COMPOUND_CLASS: SM
CH$FORMULA: C39H77N2O6P
CH$EXACT_MASS: 700.551917
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+
CH$LINK: INCHIKEY
RYPRHPLEPBYJJE-CUCSTAJMSA-N
CH$LINK: PUBCHEM
CID:138257782
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 8.539901
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$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 759.5615
PK$SPLASH: splash10-000i-0000009000-97b6ca03c497c3d7a837
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
78.715 44 0
78.959 4942 32
96.967 122 0
122.985 539 3
167.521 157 1
168.042 14120 91
169.076 35 0
255.234 141 0
269.242 43 0
279.222 71 0
281.238 53 0
293.248 203 1
293.272 40 0
294.211 70 0
307.257 113 0
389.126 40 0
392.226 40 0
404.257 40 0
429.285 90 0
447.29 521 3
447.31 204 1
483.256 23 0
492.851 20 0
495.965 20 0
513.221 20 0
551.492 23 0
577.764 20 0
596.435 121 0
596.46 50 0
612.453 20 0
614.401 50 0
614.447 939 6
614.495 40 0
640.447 153 0
640.487 130 0
669.489 53 0
672.445 30 0
683.305 87 0
683.348 501 3
683.375 325 2
683.402 122 0
684.982 50 0
685.165 63 0
685.28 50 0
685.39 127 0
685.52 154188 999
685.602 76 0
686.467 82 0
686.505 163 1
686.528 154 0
699.545 55 0
700.453 275 1
700.483 887 5
700.511 204 1
713.533 50 0
741.519 53 0
759.45 51 0
759.475 153 0
759.499 277 1
759.521 684 4
759.555 3188 20
//
system version 2.2.8-SNAPSHOT