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MassBank Record: NU000837

N-[(3a,5b,7a,12a)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine; LC-ESI-TOF; MS; NEGATIVE; In-source decay -60 V

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

ACCESSION: NU000837
RECORD_TITLE: N-[(3a,5b,7a,12a)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine; LC-ESI-TOF; MS; NEGATIVE; In-source decay -60 V
DATE: 2018.02.26
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: BA-148-60. In-source decay
COMMENT: 1 microL of the bile acid in MeOH solution was flow injected. Sampling interval was 1 Hz.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 17HP8021 (2017) to the MassBank database committee of the Mass Spectrometry Society of Japan.

CH$NAME: N-[(3a,5b,7a,12a)-7,12-Dihydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C26H43NO9S
CH$EXACT_MASS: 545.26585
CH$SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)O)C
CH$IUPAC: InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
CH$LINK: INCHIKEY ZXUWKFXQTSOVDY-FRVQLJSFSA-N
CH$LINK: PUBCHEM CID:101602537

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-00xu-4030290000-dd64a531dee9b271d7f0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  61.97 14 139
  68.98 15 150
  74.01 45 452
  96.95 14 143
  249.62 2 20
  262.62 3 25
  271.62 46 464
  272.12 14 140
  272.62 6 56
  278.14 2 23
  300.13 8 81
  300.63 3 29
  469.22 33 329
  470.23 9 94
  471.24 5 45
  526.25 6 61
  527.27 2 20
  528.27 3 27
  544.25 100 999
  545.26 32 318
  546.26 11 107
  547.28 2 24
  566.24 13 126
  567.24 4 38
  601.28 8 77
  602.30 3 30
//

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