MassBank Record: LQB00001

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Cer[AP] t34:0; LC-ESI-QTOF; MS2

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

ACCESSION: LQB00001
RECORD_TITLE: Cer[AP] t34:0; 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=238; MgfFile=160907_Small_Intestine_normal_Neg_01_never; MgfId=1081

CH$NAME: Cer[AP] t34:0
CH$COMPOUND_CLASS: Cer_AP
CH$FORMULA: C34H69NO5
CH$EXACT_MASS: 571.928
CH$SMILES: CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C34H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(37)33(39)30(29-36)35-34(40)32(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-33,36-39H,3-29H2,1-2H3,(H,35,40)
CH$LINK: INCHIKEY RHIXBFQKTNYVCX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:25201286

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 9.062286
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 630.5299

PK$SPLASH: splash10-00di-0062090000-d67bd85ad89acdf55035
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  223.206 51 6
  225.221 1428 172
  225.243 51 6
  239.241 53 6
  250.256 43 5
  253.218 244 29
  255.231 623 75
  266.248 153 18
  267.231 491 59
  270.242 377 45
  271.227 1856 224
  278.252 90 10
  279.235 91 10
  280.268 142 17
  281.244 33 3
  282.244 23 2
  284.26 164 19
  296.257 256 30
  308.256 90 10
  310.273 20 2
  312.249 153 18
  313.28 30 3
  314.268 981 118
  316.287 50 6
  326.268 807 97
  504.472 81 9
  522.495 30 3
  534.477 90 10
  534.496 40 4
  538.48 151 18
  540.504 73 8
  552.494 280 33
  570.506 8281 999
  570.687 24 2
  571.521 22 2
//