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MassBank Record: MSBNK-RIKEN_IMS-LQB00413

Cer[NS] d30:1; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00413
RECORD_TITLE: Cer[NS] d30:1; 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 small intestine; TwoDicalId=16; MgfFile=160907_Small_Intestine_EPA_Neg_10; MgfId=810

CH$NAME: Cer[NS] d30:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C30H59NO3
CH$EXACT_MASS: 481.806
CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+
CH$LINK: INCHIKEY HXFPPRPLRSPNIB-WJTDDFOZSA-N
CH$LINK: PUBCHEM CID:11454491

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 8.445436
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 540.4617

PK$SPLASH: splash10-0089-0390700000-1aec7a1bedb829f9c1c6
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  179.144 162 7
  180.176 115 5
  181.158 5344 243
  183.175 115 5
  197.19 1224 55
  197.205 125 5
  198.185 4179 190
  199.169 2256 102
  212.201 111 5
  222.184 184 8
  223.507 107 4
  224.201 21916 999
  225.223 111 5
  235.206 287 13
  237.221 6224 283
  238.184 144 6
  239.191 80 3
  239.236 245 11
  240.196 3115 142
  242.211 72 3
  250.252 396 18
  251.243 42 1
  254.212 71 3
  255.23 121 5
  263.237 3611 164
  266.247 1071 48
  268.263 959 43
  281.25 122 5
  294.244 33 1
  298.274 305 13
  405.411 141 6
  421.404 80 3
  422.435 40 1
  430.405 103 4
  431.083 33 1
  432.42 3836 175
  444.418 112 5
  447.008 87 3
  447.333 88 4
  448.384 124 5
  448.414 3154 143
  449.008 42 1
  450.428 4380 199
  452.445 53 2
  462.431 162 7
  478.887 20 0
  478.928 135 6
  480.018 23 1
  480.185 23 1
  480.44 21106 963
  481.438 65 2
//

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