ACCESSION: MSBNK-MetaboLights-ML002701
RECORD_TITLE: biotin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 27
CH$NAME: biotin
CH$NAME: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H16N2O3S
CH$EXACT_MASS: 244.0882
CH$SMILES: O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
CH$IUPAC: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
CH$LINK: CAS
58-85-5
CH$LINK: CHEBI
15956
CH$LINK: KEGG
C00120
CH$LINK: PUBCHEM
CID:171548
CH$LINK: INCHIKEY
YBJHBAHKTGYVGT-ZKWXMUAHSA-N
CH$LINK: CHEMSPIDER
149962
CH$LINK: COMPTOX
DTXSID7022679
AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 245.0957
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0954
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 1.7.0
PK$SPLASH: splash10-004i-1590000000-a16a26fc2f2cb15db60f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.0216 C2H6NS+ 1 76.0215 0.57
79.0542 C6H7+ 1 79.0542 -0.72
81.0699 C6H9+ 1 81.0699 -0.08
82.0289 C4H4NO+ 1 82.0287 1.95
83.0493 C5H7O+ 1 83.0491 1.55
85.0107 C4H5S+ 1 85.0106 0.62
87.0266 C4H7S+ 1 87.0263 3.36
91.0543 C7H7+ 1 91.0542 0.59
95.0853 C7H11+ 1 95.0855 -2.28
97.0107 C5H5S+ 1 97.0106 0.54
97.0396 C4H5N2O+ 1 97.0396 0.11
98.0965 C6H12N+ 1 98.0964 0.76
99.026 C5H7S+ 1 99.0263 -2.7
100.0216 C4H6NS+ 1 100.0215 0.13
101.042 C5H9S+ 1 101.0419 0.72
102.0006 C3H4NOS+ 1 102.0008 -1.87
105.07 C8H9+ 1 105.0699 1.27
107.0855 C8H11+ 1 107.0855 0.03
108.0809 C7H10N+ 1 108.0808 1.15
109.0639 C5H7N3+ 1 109.0634 4.32
111.0265 C6H7S+ 1 111.0263 1.91
112.0212 C5H6NS+ 1 112.0215 -3
113.0419 C6H9S+ 1 113.0419 -0.07
115.058 C6H11S+ 1 115.0576 3.06
120.0811 C8H10N+ 1 120.0808 3.12
121.0647 C8H9O+ 2 121.0648 -1.08
122.0966 C8H12N+ 1 122.0964 1.26
123.0263 C7H7S+ 1 123.0263 0.43
124.0757 C7H10NO+ 1 124.0757 -0.08
125.0421 C7H9S+ 1 125.0419 0.9
126.0011 C5H4NOS+ 1 126.0008 2.13
131.0273 C4H7N2OS+ 1 131.0274 -0.31
132.081 C9H10N+ 1 132.0808 1.77
133.065 C9H9O+ 1 133.0648 1.79
133.0889 C9H11N+ 1 133.0886 2.1
137.0421 C8H9S+ 1 137.0419 1.04
138.0005 C6H4NOS+ 1 138.0008 -2.54
138.037 C7H8NS+ 1 138.0372 -1.57
139.0577 C8H11S+ 1 139.0576 0.95
140.0523 C7H10NS+ 1 140.0528 -3.55
141.0117 C5H5N2OS+ 1 141.0117 -0.29
143.0274 C5H7N2OS+ 1 143.0274 0.63
143.0523 C7H11OS+ 1 143.0525 -1.14
148.0756 C9H10NO+ 1 148.0757 -0.81
150.0915 C9H12NO+ 1 150.0913 1.33
151.0865 C8H11N2O+ 1 151.0866 -0.72
153.1026 C8H13N2O+ 1 153.1022 2.42
154.0682 C8H12NS+ 1 154.0685 -1.86
156.0484 C7H10NOS+ 1 156.0478 4.22
156.0843 C8H14NS+ 1 156.0841 0.72
162.0919 C10H12NO+ 1 162.0913 3.33
163.0858 C9H11N2O+ 1 163.0866 -4.84
164.053 C9H10NS+ 1 164.0528 1.18
165.1028 C9H13N2O+ 1 165.1022 3.21
166.0687 C9H12NS+ 1 166.0685 1.4
167.0527 C9H11OS+ 1 167.0525 1.12
172.9873 C9HO4+ 1 172.9869 2.05
173.0381 C6H9N2O2S+ 1 173.0379 0.78
173.0549 C6H9N2O4+ 1 173.0557 -4.53
173.1047 C8H15NO3+ 1 173.1046 0.38
173.1236 C3H17N4O4+ 1 173.1244 -4.98
175.0874 C10H11N2O+ 1 175.0866 4.57
181.0975 C9H13N2O2+ 1 181.0972 1.63
182.0634 C9H12NOS+ 1 182.0634 0.05
183.058 C8H11N2OS+ 1 183.0587 -3.55
184.0792 C9H14NOS+ 1 184.0791 0.59
185.0743 C8H13N2OS+ 1 185.0743 -0.11
192.0481 C10H10NOS+ 1 192.0478 1.56
193.0976 C10H13N2O2+ 1 193.0972 2.21
199.0901 C9H15N2OS+ 1 199.09 0.75
209.0746 C10H13N2OS+ 1 209.0743 1.34
210.0585 C10H12NO2S+ 1 210.0583 0.64
227.0851 C10H15N2O2S+ 1 227.0849 0.95
245.0954 C10H17N2O3S+ 1 245.0954 -0.28
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
76.0216 27128.2 5
79.0542 22148.9 4
81.0699 24943.1 4
82.0289 14405.8 2
83.0493 8374.6 1
85.0107 24627.2 4
87.0266 6040.7 1
91.0543 12709.9 2
95.0853 12554.6 2
97.0107 73386.2 14
97.0396 357351.1 71
98.0965 22122.1 4
99.026 12210 2
100.0216 18933 3
101.042 16725.9 3
102.0006 14423.6 2
105.07 93890.2 18
107.0855 25845.7 5
108.0809 38342.8 7
109.0639 8806.3 1
111.0265 26204.5 5
112.0212 12211.5 2
113.0419 33727.8 6
115.058 37695.2 7
120.0811 12701.5 2
121.0647 44323.1 8
122.0966 27795.9 5
123.0263 295115.5 58
124.0757 7538.8 1
125.0421 54116.1 10
126.0011 7095.3 1
131.0273 27709.1 5
132.081 9265.2 1
133.065 31845.3 6
133.0889 16651 3
137.0421 5594.5 1
138.0005 11387.1 2
138.037 20181.6 4
139.0577 223587.2 44
140.0523 7206.5 1
141.0117 9079.2 1
143.0274 59037.8 11
143.0523 7328.6 1
148.0756 6796.9 1
150.0915 53184.1 10
151.0865 56345.4 11
153.1026 21237 4
154.0682 11104.3 2
156.0484 11956.9 2
156.0843 48079.8 9
162.0919 5363.6 1
163.0858 14863.4 2
164.053 19199.9 3
165.1028 27190.4 5
166.0687 370794.7 73
167.0527 382708.9 76
172.9873 6368.1 1
173.0381 9584.1 1
173.0549 5074 1
173.1047 6869.9 1
173.1236 5434.4 1
175.0874 9511 1
181.0975 16985 3
182.0634 56763 11
183.058 7227.9 1
184.0792 380847.7 75
185.0743 61320.4 12
192.0481 111717.5 22
193.0976 30655.1 6
199.0901 455692.5 90
209.0746 390915.8 77
210.0585 39572.4 7
227.0851 5010473.5 999
245.0954 44890.5 8
//
