ACCESSION: MSBNK-NaToxAq-NA001629
RECORD_TITLE: Digitoxigenin; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 23

CH$NAME: Digitoxigenin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₃₄O₄
CH$EXACT_MASS: 374.2457
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
CH$IUPAC: InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
CH$LINK: INCHIKEY XZTUSOXSLKTKJQ-CESUGQOBSA-N
CH$LINK: PUBCHEM CID:4369270
CH$LINK: COMPTOX DTXSID80162276

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.040 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 416.3515
MS$FOCUSED_ION: PRECURSOR_M/Z 375.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-055f-6900000000-363aa802ddcc36acf894
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0546 C6H7+ 1 79.0542 4.11
  81.07 C6H9+ 1 81.0699 1.46
  91.0545 C7H7+ 1 91.0542 3.08
  93.07 C7H9+ 1 93.0699 0.87
  105.07 C8H9+ 1 105.0699 1.57
  107.0856 C8H11+ 1 107.0855 0.84
  119.0856 C9H11+ 1 119.0855 0.27
  131.0858 C10H11+ 1 131.0855 2.09
  133.1014 C10H13+ 1 133.1012 1.49
  135.1172 C10H15+ 1 135.1168 2.71
  145.1017 C11H13+ 1 145.1012 3.62
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  79.0546 2768.4 912
  81.07 1441.1 475
  91.0545 1991.2 656
  93.07 3029.1 999
  105.07 2975 981
  107.0856 1801.5 594
  119.0856 1561.4 514
  131.0858 1502.6 495
  133.1014 1457.6 480
  135.1172 1923.1 634
  145.1017 1790.7 590
//