ACCESSION: MSBNK-RIKEN_IMS-LQB00401
RECORD_TITLE: Cer[NP] t34:0; 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 small intestine; TwoDicalId=198; MgfFile=160907_Small_Intestine_normal_Neg_01_never; MgfId=1150

CH$NAME: Cer[NP] t34:0
CH$COMPOUND_CLASS: Cer_NP
CH$FORMULA: C₃₄H₆₉NO₄
CH$EXACT_MASS: 555.522655
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)
CH$LINK: INCHIKEY IVBULNXGVIHEKN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9807776

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 9.29612
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 614.534

PK$SPLASH: splash10-0udj-0091060000-9947d80cb03163c82559
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  225.221 234 28
  237.219 244 30
  239.236 153 18
  250.252 50 6
  253.215 120 14
  253.254 53 6
  254.247 857 106
  254.259 132 16
  255.231 2300 284
  267.231 1856 229
  268.262 224 27
  269.246 111 13
  278.252 81 10
  279.231 132 16
  280.265 693 85
  284.257 111 13
  292.263 161 19
  294.282 50 6
  295.247 60 7
  296.259 1152 142
  297.243 62 7
  298.273 3337 413
  308.259 31 3
  310.274 2399 297
  316.283 100 12
  342.302 90 11
  348.153 30 3
  476.485 45 5
  488.474 60 7
  488.499 92 11
  490.496 30 3
  504.494 20 2
  506.491 50 6
  518.487 551 68
  522.488 194 24
  524.495 30 3
  534.495 20 2
  536.5 338 41
  536.525 61 7
  552.768 30 3
  554.457 41 5
  554.513 8077 999
  554.588 24 2
  555.532 20 2
//