ACCESSION: MSBNK-RIKEN_IMS-LQB00451
RECORD_TITLE: Cer[NS] d44:3; 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 kidney; TwoDicalId=558; MgfFile=160827_Kidney_normal_Neg_04; MgfId=2069

CH$NAME: Cer[NS] d44:3
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₄H₈₃NO₃
CH$EXACT_MASS: 674.1519999999998
CH$SMILES: CCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C44H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h23-24,29,31,37,39,42-43,46-47H,3-22,25-28,30,32-36,38,40-41H2,1-2H3,(H,45,48)/b24-23-,31-29+,39-37+
CH$LINK: INCHIKEY ZGVFAJCEIZNYIA-XCDRWYSCSA-N
CH$LINK: PUBCHEM CID:138312702

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 13.12883
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 732.6412

PK$SPLASH: splash10-00di-0023409000-2c109f2f9e78d1fa23df
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  84.008 70 44
  141.018 30 19
  235.198 81 51
  235.211 81 51
  240.958 71 45
  246.985 50 32
  261.224 55 35
  263.241 30 19
  279.229 171 109
  281.25 161 103
  293.214 55 35
  322.947 71 45
  322.963 183 117
  322.978 113 72
  328.993 40 25
  375.358 110 70
  390.378 85 54
  392.383 160 102
  393.36 50 32
  393.385 80 51
  404.968 183 117
  416.389 50 32
  418.393 377 241
  418.415 213 136
  418.436 40 25
  434.382 50 32
  434.407 101 64
  486.97 100 64
  492.986 20 12
  568.945 30 19
  617.618 20 12
  624.599 120 76
  640.612 101 64
  642.593 60 38
  642.612 91 58
  642.634 70 44
  646.619 70 44
  647.594 90 57
  647.633 111 71
  654.609 20 12
  672.622 1562 999
  672.648 225 144
  732.495 43 27
  732.558 20 12
//