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MassBank Record: MSBNK-RIKEN_IMS-LQB00055

Cer[NS] d36:2; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_IMS-LQB00055
RECORD_TITLE: Cer[NS] d36:2; 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 brain; TwoDicalId=162; MgfFile=160720_brain_normal_01_Neg; MgfId=1041

CH$NAME: Cer[NS] d36:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C36H69NO3
CH$EXACT_MASS: 563.527740
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,29,31,34-35,38-39H,3-20,22,24-28,30,32-33H2,1-2H3,(H,37,40)/b23-21+,31-29+
CH$LINK: INCHIKEY WNPWDGNHTKGEDS-LLRUVXLESA-N
CH$LINK: PUBCHEM CID:15870105

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 9.906059
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 622.5433

PK$SPLASH: splash10-08fr-0044090000-07cade96bb729bb46ea1
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  233.191 61 3
  235.204 2124 108
  237.218 91 4
  248.235 152 7
  253.216 60 3
  261.22 1437 73
  261.23 565 28
  263.24 80 4
  264.218 111 5
  264.236 266 13
  264.41 52 2
  265.252 3207 163
  266.239 195 9
  279.223 53 2
  281.283 388 19
  282.279 2344 119
  282.307 52 2
  283.252 366 18
  283.268 1258 64
  296.248 50 2
  296.267 90 4
  296.298 85 4
  306.269 71 3
  306.295 72 3
  306.42 30 1
  308.293 11721 596
  322.273 114 5
  323.293 40 2
  324.29 1439 73
  326.309 102 5
  487.481 83 4
  514.46 123 6
  514.495 1722 87
  530.488 1986 101
  530.51 367 18
  531.865 31 1
  532.504 2846 144
  534.526 41 2
  544.48 40 2
  544.515 142 7
  560.737 92 4
  562.519 19650 999
  563.527 40 2
//

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